1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine

C217H377F6N17O10S2 — CID 158845472

IUPAC1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine
SMILESC.CC(=O)Nc1ccccc1C(C)C.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)C(C)C.CC(C)C1(CO)CCCC1.CC(C)C1CCC(F)(F)C1.CC(C)C1CCCC1.CC(C)C1CCCC[C@@H]1N.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C)CC1.CC(C)C1CCOCC1.CC(C)[C@@H]1CCCC[C@H]1N.CC(C)[C@@H]1CCC[C@H]1N(C)C.CC(C)[C@@H]1CCOC1=O.CC(C)[C@@H]1C[C@@H]2CC[C@H]1C2.CC(C)[C@H]1C[C@@H]2CC[C@H]1C2.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1cccc(F)c1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccon1.CC(C)c1cnccn1.CC(C)c1nccs1.CC(C)c1nccs1.CC[C@H](CO)C(C)C
InChIInChI=1S/C11H13F3O.C11H15NO.C11H23N.C10H21N.C10H12O2.2C10H18.C9H11F.3C9H19N.C9H18O.C8H14F2.2C8H11N.C8H16O.C8H16.2C7H10N2.C7H12O2.C7H16O.C6H10N2.C6H9NO.2C6H9NS.C6H14.CH4/c1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-8(2)10-6-4-5-7-11(10)12-9(3)13;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-6-5-7-10(9)11(3)4;1-7(2)8-3-5-9(6-4-8)10(11)12;2*1-7(2)10-6-8-3-4-9(10)5-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-4-6-10(3)7-5-9;2*1-7(2)8-5-3-4-6-9(8)10;1-8(2)9(7-10)5-3-4-6-9;1-6(2)7-3-4-8(9,10)5-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-5(2)6-3-4-9-7(6)8;1-4-7(5-8)6(2)3;1-5(2)6-3-4-7-8-6;1-5(2)6-3-4-8-7-6;2*1-5(2)6-7-3-4-8-6;1-5(2)6(3)4;/h4-7H,1-3H3;4-8H,1-3H3,(H,12,13);9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;3-7H,1-2H3,(H,11,12);2*7-10H,3-6H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;2*7-9H,3-6,10H2,1-2H3;8,10H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;2*3-7H,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;5-6H,3-4H2,1-2H3;6-8H,4-5H2,1-3H3;3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3;5-6H,1-4H3;1H4/t;;;9-,10+;;8-,9+,10+;8-,9+,10-;;;8?,9-;8-,9+;;;;;;;;;6-;7-;;;;;;/m...0.11..00........01....../s1
InChIKeyIYTSSNUVVXGHMB-BOXXCBCXSA-N
MW3562.63 g/mol
LogP61.15
Rot. Bonds33

About 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine

1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine (PubChem CID 158845472) has the molecular formula C217H377F6N17O10S2 and a molecular weight of 3562.63 g/mol. Its IUPAC name is 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine
PubChem CID158845472
Molecular FormulaC217H377F6N17O10S2
Molecular Weight3562.63 g/mol
Exact Mass3559.89
IUPAC Name1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine
SMILESC.CC(=O)Nc1ccccc1C(C)C.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)C(C)C.CC(C)C1(CO)CCCC1.CC(C)C1CCC(F)(F)C1.CC(C)C1CCCC1.CC(C)C1CCCC[C@@H]1N.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C)CC1.CC(C)C1CCOCC1.CC(C)[C@@H]1CCCC[C@H]1N.CC(C)[C@@H]1CCC[C@H]1N(C)C.CC(C)[C@@H]1CCOC1=O.CC(C)[C@@H]1C[C@@H]2CC[C@H]1C2.CC(C)[C@H]1C[C@@H]2CC[C@H]1C2.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1cccc(F)c1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccon1.CC(C)c1cnccn1.CC(C)c1nccs1.CC(C)c1nccs1.CC[C@H](CO)C(C)C
InChIInChI=1S/C11H13F3O.C11H15NO.C11H23N.C10H21N.C10H12O2.2C10H18.C9H11F.3C9H19N.C9H18O.C8H14F2.2C8H11N.C8H16O.C8H16.2C7H10N2.C7H12O2.C7H16O.C6H10N2.C6H9NO.2C6H9NS.C6H14.CH4/c1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-8(2)10-6-4-5-7-11(10)12-9(3)13;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-6-5-7-10(9)11(3)4;1-7(2)8-3-5-9(6-4-8)10(11)12;2*1-7(2)10-6-8-3-4-9(10)5-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-4-6-10(3)7-5-9;2*1-7(2)8-5-3-4-6-9(8)10;1-8(2)9(7-10)5-3-4-6-9;1-6(2)7-3-4-8(9,10)5-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-5(2)6-3-4-9-7(6)8;1-4-7(5-8)6(2)3;1-5(2)6-3-4-7-8-6;1-5(2)6-3-4-8-7-6;2*1-5(2)6-7-3-4-8-6;1-5(2)6(3)4;/h4-7H,1-3H3;4-8H,1-3H3,(H,12,13);9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;3-7H,1-2H3,(H,11,12);2*7-10H,3-6H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;2*7-9H,3-6,10H2,1-2H3;8,10H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;2*3-7H,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;5-6H,3-4H2,1-2H3;6-8H,4-5H2,1-3H3;3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3;5-6H,1-4H3;1H4/t;;;9-,10+;;8-,9+,10+;8-,9+,10-;;;8?,9-;8-,9+;;;;;;;;;6-;7-;;;;;;/m...0.11..00........01....../s1
InChIKeyIYTSSNUVVXGHMB-BOXXCBCXSA-N
XLogP61.15
TPSA371.21 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds33
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003562.63
LogP ≤ 561.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Analyze 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

5-cyclopropyl-3-propan-2-yl-1,2-oxazole;1-(2,4-dimethylpentan-3-yl)-1,3-diazinan-2-one;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;1,3-dimethyl-5-propan-2-ylpyrazole;1,5-dimethyl-3-propan-2-ylpyrazole;5-ethyl-3-propan-2-yl-1,2-oxazole;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;3-fluoro-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;bis(2-methyl-5-propan-2-ylpyrazine);1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1H-pyrazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;2-propan-2-ylpyrazine;4-propan-2-ylpyrimidine;4-propan-2-yl-1,3-thiazole
CID 158090126
2-tert-butylpyrazine;5-cyclopropyl-3-propan-2-yl-1,2-oxazole;1-(2,4-dimethylpentan-3-yl)-1,3-diazinan-2-one;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;1,3-dimethyl-5-propan-2-ylpyrazole;1,5-dimethyl-3-propan-2-ylpyrazole;3,5-di(propan-2-yl)-1,2-oxazole;5-ethyl-3-propan-2-yl-1,2-oxazole;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);3-fluoro-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;3-methyl-5-propan-2-yl-1,2-oxazole;5-methyl-3-propan-2-yl-1,2-oxazole;bis(2-methyl-5-propan-2-ylpyrazine);1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;bis(5-methyl-3-propan-2-yl-1H-pyrazole);4-methyl-5-propan-2-yl-1,3-thiazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole
CID 158667158
2-tert-butylpyrazine;5-cyclopropyl-3-propan-2-yl-1,2-oxazole;1-(2,4-dimethylpentan-3-yl)-1,3-diazinan-2-one;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;1,3-dimethyl-5-propan-2-ylpyrazole;5-ethyl-3-propan-2-yl-1,2-oxazole;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;3-fluoro-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;5-methyl-3-propan-2-yl-1,2-oxazole;bis(2-methyl-5-propan-2-ylpyrazine);1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1H-pyrazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;4-propan-2-ylpyrimidine;4-propan-2-yl-1,3-thiazole
CID 161171450
2-tert-butylpyrazine;5-cyclopropyl-3-propan-2-yl-1,2-oxazole;1-(2,4-dimethylpentan-3-yl)-1,3-diazinan-2-one;4,5-dimethyl-3-propan-2-yl-1,2-oxazole;1,3-dimethyl-5-propan-2-ylpyrazole;1,5-dimethyl-3-propan-2-ylpyrazole;5-ethyl-3-propan-2-yl-1,2-oxazole;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;1-fluoro-4-propan-2-ylbenzene;3-fluoro-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylfuran;5-methyl-3-propan-2-yl-1,2-oxazole;bis(2-methyl-5-propan-2-ylpyrazine);1-methyl-3-propan-2-ylpyrazole;1-methyl-5-propan-2-ylpyrazole;5-methyl-3-propan-2-yl-1H-pyrazole;5-methyl-2-propan-2-yl-1,3-thiazole;2-methyl-5-propan-2-ylthiophene;3-methyl-2-propan-2-ylthiophene;3-propan-2-yl-1,2-oxazole;4-propan-2-ylpyrimidine;4-propan-2-yl-1,3-thiazole
CID 161676119

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine?
The IUPAC name of 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine (CID 158845472) is 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine is C.CC(=O)Nc1ccccc1C(C)C.CC(C)(C)c1cccc(OC(F)(F)F)c1.CC(C)C(C)C.CC(C)C1(CO)CCCC1.CC(C)C1CCC(F)(F)C1.CC(C)C1CCCC1.CC(C)C1CCCC[C@@H]1N.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C)CC1.CC(C)C1CCOCC1.CC(C)[C@@H]1CCCC[C@H]1N.CC(C)[C@@H]1CCC[C@H]1N(C)C.CC(C)[C@@H]1CCOC1=O.CC(C)[C@@H]1C[C@@H]2CC[C@H]1C2.CC(C)[C@H]1C[C@@H]2CC[C@H]1C2.CC(C)c1ccc(C(=O)O)cc1.CC(C)c1cccc(F)c1.CC(C)c1cccnc1.CC(C)c1ccn[nH]1.CC(C)c1ccncc1.CC(C)c1ccncn1.CC(C)c1ccon1.CC(C)c1cnccn1.CC(C)c1nccs1.CC(C)c1nccs1.CC[C@H](CO)C(C)C.
What is the InChIKey of 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine?
The InChIKey is IYTSSNUVVXGHMB-BOXXCBCXSA-N. The full InChI is InChI=1S/C11H13F3O.C11H15NO.C11H23N.C10H21N.C10H12O2.2C10H18.C9H11F.3C9H19N.C9H18O.C8H14F2.2C8H11N.C8H16O.C8H16.2C7H10N2.C7H12O2.C7H16O.C6H10N2.C6H9NO.2C6H9NS.C6H14.CH4/c1-10(2,3)8-5-4-6-9(7-8)15-11(12,13)14;1-8(2)10-6-4-5-7-11(10)12-9(3)13;1-9(2)11-5-7-12(8-6-11)10(3)4;1-8(2)9-6-5-7-10(9)11(3)4;1-7(2)8-3-5-9(6-4-8)10(11)12;2*1-7(2)10-6-8-3-4-9(10)5-8;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-4-6-10(3)7-5-9;2*1-7(2)8-5-3-4-6-9(8)10;1-8(2)9(7-10)5-3-4-6-9;1-6(2)7-3-4-8(9,10)5-7;1-7(2)8-3-5-9-6-4-8;1-7(2)8-4-3-5-9-6-8;1-7(2)8-3-5-9-6-4-8;1-7(2)8-5-3-4-6-8;1-6(2)7-5-8-3-4-9-7;1-6(2)7-3-4-8-5-9-7;1-5(2)6-3-4-9-7(6)8;1-4-7(5-8)6(2)3;1-5(2)6-3-4-7-8-6;1-5(2)6-3-4-8-7-6;2*1-5(2)6-7-3-4-8-6;1-5(2)6(3)4;/h4-7H,1-3H3;4-8H,1-3H3,(H,12,13);9-11H,5-8H2,1-4H3;8-10H,5-7H2,1-4H3;3-7H,1-2H3,(H,11,12);2*7-10H,3-6H2,1-2H3;3-7H,1-2H3;8-9H,4-7H2,1-3H3;2*7-9H,3-6,10H2,1-2H3;8,10H,3-7H2,1-2H3;6-7H,3-5H2,1-2H3;2*3-7H,1-2H3;7-8H,3-6H2,1-2H3;7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;5-6H,3-4H2,1-2H3;6-8H,4-5H2,1-3H3;3-5H,1-2H3,(H,7,8);3*3-5H,1-2H3;5-6H,1-4H3;1H4/t;;;9-,10+;;8-,9+,10+;8-,9+,10-;;;8?,9-;8-,9+;;;;;;;;;6-;7-;;;;;;/m...0.11..00........01....../s1.
What are the key properties of 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine?
1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine has a molecular weight of 3562.63 g/mol, XLogP of 61.15, 33 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(trifluoromethoxy)benzene;1,1-difluoro-3-propan-2-ylcyclopentane;2,3-dimethylbutane;1,4-di(propan-2-yl)piperidine;(2S)-2-ethyl-3-methylbutan-1-ol;1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-4-propan-2-ylpiperidine;4-propan-2-ylbenzoic acid;(1S,2R,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;(1S,2S,4R)-2-propan-2-ylbicyclo[2.2.1]heptane;propan-2-ylcyclopentane;(1-propan-2-ylcyclopentyl)methanol;4-propan-2-yloxane;3-propan-2-yl-1,2-oxazole;(3S)-3-propan-2-yloxolan-2-one;N-(2-propan-2-ylphenyl)acetamide;2-propan-2-ylpyrazine;5-propan-2-yl-1H-pyrazole;3-propan-2-ylpyridine;4-propan-2-ylpyridine;4-propan-2-ylpyrimidine;bis(2-propan-2-yl-1,3-thiazole);trans-(1R,2S)-N,N-dimethyl-2-propan-2-ylcyclopentan-1-amine;trans-(1R,2S)-2-propan-2-ylcyclohexan-1-amine;trans-(1S,2R)-2-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 158845472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).