benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene

C270H528F5N39O15S2 — CID 159346623

IUPACbenzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene
SMILESC1CCOCC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCC(O)CC1.CC(C)(C)N1CCCC(F)(F)C1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCS(=O)(=O)CC1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnc1.CC1(C)CN(C(C)(C)C)CCO1.CC1CN(C(C)(C)C)CC(C)O1.CC1CN(C(C)(C)C)CCO1.CC1COCCN1C(C)(C)C.CCc1nc(C(C)(C)C)no1.COC1CCN(C(C)(C)C)CC1.C[C@@H]1CN(C(C)(C)C)C[C@H](C)O1.Cc1ccccc1.Cc1nc(C(C)(C)C)n[nH]1.Cc1noc(C(C)(C)C)n1.Cn1cccn1.Nc1ncccn1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccoc1.c1cscn1.c1ncon1.c1nn[nH]n1
InChIInChI=1S/4C10H21NO.2C9H17F2N.C9H18FN.3C9H19NO.2C9H19N.C8H14N2O.C8H17NO2S.C8H17NO.C7H13N3.C7H12N2O.2C7H12N2.C7H8.C6H6.2C5H5N.C5H10O.12C5H12.C4H5N3.C4H6N2.C4H4O.C3H3NS.C2H2N2O.CH2N4/c2*1-8-6-11(10(3,4)5)7-9(2)12-8;1-9(2,3)11-6-7-12-10(4,5)8-11;1-10(2,3)11-7-5-9(12-4)6-8-11;1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-9(2,3)11-6-4-8(10)5-7-11;1-8-7-11-6-5-10(8)9(2,3)4;1-8-7-10(5-6-11-8)9(2,3)4;1-9(2,3)10-6-4-8(11)5-7-10;2*1-9(2,3)10-7-5-4-6-8-10;1-5-6-9-7(10-11-6)8(2,3)4;1-8(2,3)9-4-6-12(10,11)7-5-9;1-8(2,3)9-4-6-10-7-5-9;2*1-5-8-6(10-9-5)7(2,3)4;2*1-7(2,3)9-5-4-8-6-9;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;12*1-5(2,3)4;5-4-6-2-1-3-7-4;1-6-4-2-3-5-6;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1/h2*8-9H,6-7H2,1-5H3;6-8H2,1-5H3;9H,5-8H2,1-4H3;2*4-7H2,1-3H3;8H,4-7H2,1-3H3;2*8H,5-7H2,1-4H3;8,11H,4-7H2,1-3H3;2*4-8H2,1-3H3;5H2,1-4H3;4-7H2,1-3H3;4-7H2,1-3H3;1-4H3,(H,8,9,10);1-4H3;2*4-6H,1-3H3;2-6H,1H3;1-6H;2*1-5H;1-5H2;12*1-4H3;1-3H,(H2,5,6,7);2-4H,1H3;1-4H;1-3H;1-2H;1H,(H,2,3,4,5)/t8-,9+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyLGUPSZYAQNOXRU-GEKNVZDTSA-N
MW4720.58 g/mol
LogP67.38
Rot. Bonds2

About benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene

benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene (PubChem CID 159346623) has the molecular formula C270H528F5N39O15S2 and a molecular weight of 4720.58 g/mol. Its IUPAC name is benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene.

Molecular Properties

Compound Namebenzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene
PubChem CID159346623
Molecular FormulaC270H528F5N39O15S2
Molecular Weight4720.58 g/mol
Exact Mass4717.11
IUPAC Namebenzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene
SMILESC1CCOCC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCC(O)CC1.CC(C)(C)N1CCCC(F)(F)C1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCS(=O)(=O)CC1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnc1.CC1(C)CN(C(C)(C)C)CCO1.CC1CN(C(C)(C)C)CC(C)O1.CC1CN(C(C)(C)C)CCO1.CC1COCCN1C(C)(C)C.CCc1nc(C(C)(C)C)no1.COC1CCN(C(C)(C)C)CC1.C[C@@H]1CN(C(C)(C)C)C[C@H](C)O1.Cc1ccccc1.Cc1nc(C(C)(C)C)n[nH]1.Cc1noc(C(C)(C)C)n1.Cn1cccn1.Nc1ncccn1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccoc1.c1cscn1.c1ncon1.c1nn[nH]n1
InChIInChI=1S/4C10H21NO.2C9H17F2N.C9H18FN.3C9H19NO.2C9H19N.C8H14N2O.C8H17NO2S.C8H17NO.C7H13N3.C7H12N2O.2C7H12N2.C7H8.C6H6.2C5H5N.C5H10O.12C5H12.C4H5N3.C4H6N2.C4H4O.C3H3NS.C2H2N2O.CH2N4/c2*1-8-6-11(10(3,4)5)7-9(2)12-8;1-9(2,3)11-6-7-12-10(4,5)8-11;1-10(2,3)11-7-5-9(12-4)6-8-11;1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-9(2,3)11-6-4-8(10)5-7-11;1-8-7-11-6-5-10(8)9(2,3)4;1-8-7-10(5-6-11-8)9(2,3)4;1-9(2,3)10-6-4-8(11)5-7-10;2*1-9(2,3)10-7-5-4-6-8-10;1-5-6-9-7(10-11-6)8(2,3)4;1-8(2,3)9-4-6-12(10,11)7-5-9;1-8(2,3)9-4-6-10-7-5-9;2*1-5-8-6(10-9-5)7(2,3)4;2*1-7(2,3)9-5-4-8-6-9;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;12*1-5(2,3)4;5-4-6-2-1-3-7-4;1-6-4-2-3-5-6;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1/h2*8-9H,6-7H2,1-5H3;6-8H2,1-5H3;9H,5-8H2,1-4H3;2*4-7H2,1-3H3;8H,4-7H2,1-3H3;2*8H,5-7H2,1-4H3;8,11H,4-7H2,1-3H3;2*4-8H2,1-3H3;5H2,1-4H3;4-7H2,1-3H3;4-7H2,1-3H3;1-4H3,(H,8,9,10);1-4H3;2*4-6H,1-3H3;2-6H,1H3;1-6H;2*1-5H;1-5H2;12*1-4H3;1-3H,(H2,5,6,7);2-4H,1H3;1-4H;1-3H;1-2H;1H,(H,2,3,4,5)/t8-,9+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyLGUPSZYAQNOXRU-GEKNVZDTSA-N
XLogP67.38
TPSA543.43 Ų
H-Bond Donors4
H-Bond Acceptors53
Rotatable Bonds2
Heavy Atoms331
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004720.58
LogP ≤ 567.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1053

Analyze benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-3,3-difluoropyrrolidine;4-tert-butyl-3,5-dimethyl-1,2-oxazole;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;(3S)-1-tert-butyl-3-fluoropyrrolidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butylimidazole;1-tert-butyl-4-methoxypiperidine;1-tert-butyl-3-methoxypyrrolidine;2-tert-butyl-5-methyl-1,3,4-oxadiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-5-methyl-1,3,4-thiadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;4-tert-butyl-1,4-thiazinane 1,1-dioxide;hexakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxolane;2H-tetrazole;1,3-thiazole
CID 158097714
1-tert-butyl-3,3-difluoropyrrolidine;3-tert-butyl-2,4-dimethylfuran;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-3-fluoro-3-methylazetidine;(3R)-1-tert-butyl-3-fluoropyrrolidine;(3S)-1-tert-butyl-3-fluoropyrrolidine;1-tert-butylimidazole;1-tert-butyl-4-methoxypiperidine;1-tert-butyl-3-methoxypyrrolidine;1-tert-butyl-3-(3-methylbutoxy)pyrrolidine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-5-methyl-1,3-oxazole;1-tert-butyl-3-methylsulfonylpyrrolidine;2-tert-butyl-5-methyl-1,3-thiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;1-tert-butylpyrazole;1-tert-butylpyrrole;1-tert-butylpyrrolidine;4-tert-butyl-1,4-thiazinane 1,1-dioxide;hexakis(2,2-dimethylpropane);furan;methane;1-methylpyrrole;1,2,4-oxadiazole;oxolane;1,3-thiazole;1H-1,2,4-triazole
CID 159051982
benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;1-tert-butylpiperidine;1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;decakis(2,2-dimethylpropane);furan;1-methylpiperidine;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;toluene;1H-1,2,4-triazole
CID 160527532
2,5-dimethylfuran;1,4-dimethylimidazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,4-dimethyl-1,3-oxazole;bis(2,5-dimethyl-1,3-oxazole);bis(3,5-dimethyl-1,2-oxazole);2,5-dimethylpyrazine;3,5-dimethyl-1H-pyrazole;3,6-dimethylpyridazine;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;1,3-dimethyl-1,2,4-triazole;3-fluoro-2,5-dimethylpyridine;methane;3,4,5-trimethyl-1,2-oxazole;2,3,5-trimethylpyridine;2,4,5-trimethyl-1,3-thiazole
CID 157150556
benzene;1,2-dimethylimidazole;1,4-dimethylimidazole;1,1-dioxothian-4-ol;1,1-dioxothiazinan-4-ol;furan;3-hydroxy-1-methylpyrrolidin-2-one;3-hydroxypropane-1-sulfinate;3-methoxypropane-1-sulfinate;1-methylcyclopentane-1,3-diol;2-methyl-1,1-dioxothiazinan-4-ol;bis(1-methylimidazole);5-methyl-1,2,4-oxadiazole;bis(1-methylpyrazole);2-methyl-1-pyrazol-1-ylpropan-2-ol;1-methylsulfonylazetidin-3-ol;1-methylsulfonylpiperidin-3-ol;1-methylsulfonylpiperidin-4-ol;1-methylsulfonylpyrrolidin-3-ol;1-methyltetrazole;2-methyltetrazole;2-methyl-2-(tetrazol-2-yl)propan-1-ol;2-(1,2,4-oxadiazol-5-yl)propan-2-ol;oxan-4-ol;1,3-oxazole;oxolan-3-ol;1,3-thiazole;1H-1,2,4-triazole;4H-triazole;1,3,5-trimethylpyrazole;1,3-xylene
CID 158162468
5-tert-butyl-2,4-dimethoxypyrimidine;5-tert-butyl-N,N-dimethylpyridine-2-carboxamide;5-tert-butyl-2-fluoropyridine;5-tert-butyl-2-imidazol-1-ylpyridine;1-tert-butyl-4-isocyanobenzene;5-tert-butyl-2-(1-isocyanocyclopropyl)pyridine;5-tert-butyl-2-isocyanopyridine;5-tert-butyl-2-methoxypyridine;4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-(1-methyltetrazol-5-yl)pyridine;5-tert-butyl-2-(2-methyltetrazol-5-yl)pyridine;5-tert-butyl-2-nitropyridine;4-tert-butyl-1H-pyrazole;N-(5-tert-butyl-2-pyridinyl)acetamide;1-(5-tert-butyl-2-pyridinyl)-3-methylbutan-1-ol;1-(5-tert-butyl-2-pyridinyl)piperazine;2-(5-tert-butyl-2-pyridinyl)propan-2-ol;2-tert-butyl-1,3-thiazole;cumene;2-propan-2-ylfuran;5-propan-2-ylpyridin-2-amine;3-propan-2-ylpyridine;4-propan-2-ylpyridine;5-propan-2-ylpyrimidine
CID 159116196
ethane;2-methylfuran;3-methylfuran;1-methylimidazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;5-methyl-1,2-oxazole;2-methylpyrazine;1-methylpyrazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;2-methyl-3H-pyrrole;4-methyl-3H-pyrrole;2-methyltetrazole;5-methyl-2H-tetrazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;4-methyl-2H-triazole;5-methyl-1H-1,2,4-triazole
CID 159184023
ethane;methane;2-methylfuran;1-methylimidazole;2-methyl-1H-imidazole;4-methylmorpholine;2-methyl-1,3,4-oxadiazole;3-methyl-1,2,4-oxadiazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpiperazine;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyridin-2-one;5-methylpyrimidine;1-methylpyrrole;1-methylpyrrolidine;bis(1-methyltetrazole);5-methyl-2H-tetrazole;2-methyl-1,3,4-thiadiazole;4-methylthiadiazole;5-methylthiadiazole;2-methyl-1,3-thiazole;bis(4-methyl-1,3-thiazole);5-methyl-1,3-thiazole;4-methylthiomorpholine;2-methylthiophene;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;1,4-thiazinane 1,1-dioxide
CID 159905770
1,2-dimethylimidazole;1,2-dimethylpyrrole;1-methylcyclopenta-1,3-diene;bis(2-methylfuran);bis(3-methylfuran);bis(5-methyl-4H-imidazole);bis(2-methyl-1,3-oxazole);3-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;2-methylpyrazine;4-methyl-1H-pyrazole;3-methylpyridazine;bis(2-methylpyridine);bis(3-methylpyridine);bis(2-methylpyrimidine);5-methylpyrimidine;bis(3-methyl-2H-pyrrole);bis(2-methyl-1,3-thiazole);4-methyl-1,3-thiazole;bis(2-methylthiophene);3-methylthiophene;3-methyl-1,2,4-triazine;6-methyl-1,2,4-triazine;toluene
CID 160027449
ethane;2-methylfuran;1-methylimidazole;4-methylmorpholine;2-methyl-1,3,4-oxadiazole;3-methyl-1,2,4-oxadiazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;1-methylpiperazine;1-methylpiperidine;2-methylpyrazine;1-methylpyrazole;4-methyl-1H-pyrazole;5-methyl-1H-pyrazole;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;1-methylpyridin-2-one;5-methylpyrimidine;1-methylpyrrole;2-methyl-3H-pyrrole;1-methylpyrrolidine;bis(1-methyltetrazole);5-methyl-2H-tetrazole;2-methyl-1,3,4-thiadiazole;4-methylthiadiazole;5-methylthiadiazole;2-methyl-1,3-thiazole;bis(4-methyl-1,3-thiazole);5-methyl-1,3-thiazole;4-methylthiomorpholine;2-methylthiophene;1-methyltriazole;1-methyl-1,2,4-triazole;2-methyltriazole;4-methyl-1,2,4-triazole;1,4-thiazinane 1,1-dioxide
CID 160210460
2,5-dimethylfuran;1,4-dimethylimidazole;bis(3,5-dimethyl-1,2,4-oxadiazole);2,4-dimethyl-1,3-oxazole;bis(2,5-dimethyl-1,3-oxazole);bis(3,5-dimethyl-1,2-oxazole);2,5-dimethylpyrazine;3,5-dimethyl-1H-pyrazole;3,6-dimethylpyridazine;bis(2,5-dimethylpyridine);bis(2,5-dimethylpyrimidine);2,4-dimethyl-1,3-thiazole;2,5-dimethyl-1,3-thiazole;1,3-dimethyl-1,2,4-triazole
CID 160455316

Frequently Asked Questions

What is the IUPAC name of benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene?
The IUPAC name of benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene (CID 159346623) is benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene.
What is the SMILES notation for benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene?
The canonical SMILES for benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene is C1CCOCC1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)N1CCC(F)(F)CC1.CC(C)(C)N1CCC(F)CC1.CC(C)(C)N1CCC(O)CC1.CC(C)(C)N1CCCC(F)(F)C1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCS(=O)(=O)CC1.CC(C)(C)n1ccnc1.CC(C)(C)n1ccnc1.CC1(C)CN(C(C)(C)C)CCO1.CC1CN(C(C)(C)C)CC(C)O1.CC1CN(C(C)(C)C)CCO1.CC1COCCN1C(C)(C)C.CCc1nc(C(C)(C)C)no1.COC1CCN(C(C)(C)C)CC1.C[C@@H]1CN(C(C)(C)C)C[C@H](C)O1.Cc1ccccc1.Cc1nc(C(C)(C)C)n[nH]1.Cc1noc(C(C)(C)C)n1.Cn1cccn1.Nc1ncccn1.c1ccccc1.c1ccncc1.c1ccncc1.c1ccoc1.c1cscn1.c1ncon1.c1nn[nH]n1.
What is the InChIKey of benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene?
The InChIKey is LGUPSZYAQNOXRU-GEKNVZDTSA-N. The full InChI is InChI=1S/4C10H21NO.2C9H17F2N.C9H18FN.3C9H19NO.2C9H19N.C8H14N2O.C8H17NO2S.C8H17NO.C7H13N3.C7H12N2O.2C7H12N2.C7H8.C6H6.2C5H5N.C5H10O.12C5H12.C4H5N3.C4H6N2.C4H4O.C3H3NS.C2H2N2O.CH2N4/c2*1-8-6-11(10(3,4)5)7-9(2)12-8;1-9(2,3)11-6-7-12-10(4,5)8-11;1-10(2,3)11-7-5-9(12-4)6-8-11;1-8(2,3)12-6-4-9(10,11)5-7-12;1-8(2,3)12-6-4-5-9(10,11)7-12;1-9(2,3)11-6-4-8(10)5-7-11;1-8-7-11-6-5-10(8)9(2,3)4;1-8-7-10(5-6-11-8)9(2,3)4;1-9(2,3)10-6-4-8(11)5-7-10;2*1-9(2,3)10-7-5-4-6-8-10;1-5-6-9-7(10-11-6)8(2,3)4;1-8(2,3)9-4-6-12(10,11)7-5-9;1-8(2,3)9-4-6-10-7-5-9;2*1-5-8-6(10-9-5)7(2,3)4;2*1-7(2,3)9-5-4-8-6-9;1-7-5-3-2-4-6-7;4*1-2-4-6-5-3-1;12*1-5(2,3)4;5-4-6-2-1-3-7-4;1-6-4-2-3-5-6;1-2-4-5-3-1;1-2-5-3-4-1;1-3-2-5-4-1;1-2-4-5-3-1/h2*8-9H,6-7H2,1-5H3;6-8H2,1-5H3;9H,5-8H2,1-4H3;2*4-7H2,1-3H3;8H,4-7H2,1-3H3;2*8H,5-7H2,1-4H3;8,11H,4-7H2,1-3H3;2*4-8H2,1-3H3;5H2,1-4H3;4-7H2,1-3H3;4-7H2,1-3H3;1-4H3,(H,8,9,10);1-4H3;2*4-6H,1-3H3;2-6H,1H3;1-6H;2*1-5H;1-5H2;12*1-4H3;1-3H,(H2,5,6,7);2-4H,1H3;1-4H;1-3H;1-2H;1H,(H,2,3,4,5)/t8-,9+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene?
benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene has a molecular weight of 4720.58 g/mol, XLogP of 67.38, 2 rotatable bonds, 4 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1-tert-butyl-3,3-difluoropiperidine;1-tert-butyl-4,4-difluoropiperidine;(2S,6R)-4-tert-butyl-2,6-dimethylmorpholine;4-tert-butyl-2,2-dimethylmorpholine;4-tert-butyl-2,6-dimethylmorpholine;3-tert-butyl-5-ethyl-1,2,4-oxadiazole;1-tert-butyl-4-fluoropiperidine;bis(1-tert-butylimidazole);1-tert-butyl-4-methoxypiperidine;4-tert-butyl-2-methylmorpholine;4-tert-butyl-3-methylmorpholine;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1H-1,2,4-triazole;4-tert-butylmorpholine;bis(1-tert-butylpiperidine);1-tert-butylpiperidin-4-ol;4-tert-butyl-1,4-thiazinane 1,1-dioxide;dodecakis(2,2-dimethylpropane);furan;1-methylpyrazole;1,2,4-oxadiazole;oxane;bis(pyridine);pyrimidin-2-amine;2H-tetrazole;1,3-thiazole;toluene is sourced from PubChem (CID 159346623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).