1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine

C204H257F6N15O2 — CID 157187518

IUPAC1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine
SMILESCC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CCN1CCNCC1.CC(C)(C)C#CCOC1CCNCC1.CC(C)(C)C#Cc1ccc(F)c(F)c1.CC(C)(C)C#Cc1cccc(C(F)(F)F)c1.CC(C)(C)CC#CCc1ccc2c[nH]cc2c1.CC(C)(C)CC#CCc1ccc2ccnnc2c1.CC(C)(C)CC#CCc1ccc2ncccc2c1.CC(C)(C)CC#CCc1ccc2nccnc2c1.CC(C)(C)CC#CCc1ccc2ncoc2c1.CC(C)(C)CC#CCc1ccccn1.CC(C)(C)CC#CCc1cccnc1.CC(C)(C)CC#CCc1ccncc1.CC(C)(C)CC#CCc1ccnnc1.Cc1cc(C#CC(C)(C)C)ccc1F
InChIInChI=1S/C17H19N.2C16H18N2.C16H19N.C15H17NO.C13H13F3.C13H15F.3C13H17N.C12H12F2.C12H16N2.C12H21NO.C12H18.C11H20N2/c1-17(2,3)11-5-4-7-14-9-10-16-15(13-14)8-6-12-18-16;1-16(2,3)10-5-4-6-13-7-8-14-9-11-17-18-15(14)12-13;1-16(2,3)9-5-4-6-13-7-8-14-15(12-13)18-11-10-17-14;1-16(2,3)9-5-4-6-13-7-8-14-11-17-12-15(14)10-13;1-15(2,3)9-5-4-6-12-7-8-13-14(10-12)17-11-16-13;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-10-9-11(5-6-12(10)14)7-8-13(2,3)4;1-13(2,3)10-6-4-8-12-9-5-7-11-14-12;1-13(2,3)9-5-4-7-12-8-6-10-14-11-12;1-13(2,3)9-5-4-6-12-7-10-14-11-8-12;1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;1-12(2,3)8-5-4-6-11-7-9-13-14-10-11;1-12(2,3)7-4-10-14-11-5-8-13-9-6-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)5-4-8-13-9-6-12-7-10-13/h6,8-10,12-13H,7,11H2,1-3H3;7-9,11-12H,6,10H2,1-3H3;7-8,10-12H,6,9H2,1-3H3;7-8,10-12,17H,6,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-6,9H,1-3H3;5-6,9H,1-4H3;5,7,9,11H,8,10H2,1-3H3;6,8,10-11H,7,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-5,8H,1-3H3;7,9-10H,6,8H2,1-3H3;11,13H,5-6,8-10H2,1-3H3;7H,4-6,8H2,1-3H3;12H,6-10H2,1-3H3
InChIKeyAPHIBRNKAQLRPJ-UHFFFAOYSA-N
MW3065.39 g/mol
LogP48.33
Rot. Bonds12

About 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine

1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine (PubChem CID 157187518) has the molecular formula C204H257F6N15O2 and a molecular weight of 3065.39 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine
PubChem CID157187518
Molecular FormulaC204H257F6N15O2
Molecular Weight3065.39 g/mol
Exact Mass3063.04
IUPAC Name1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine
SMILESCC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CCN1CCNCC1.CC(C)(C)C#CCOC1CCNCC1.CC(C)(C)C#Cc1ccc(F)c(F)c1.CC(C)(C)C#Cc1cccc(C(F)(F)F)c1.CC(C)(C)CC#CCc1ccc2c[nH]cc2c1.CC(C)(C)CC#CCc1ccc2ccnnc2c1.CC(C)(C)CC#CCc1ccc2ncccc2c1.CC(C)(C)CC#CCc1ccc2nccnc2c1.CC(C)(C)CC#CCc1ccc2ncoc2c1.CC(C)(C)CC#CCc1ccccn1.CC(C)(C)CC#CCc1cccnc1.CC(C)(C)CC#CCc1ccncc1.CC(C)(C)CC#CCc1ccnnc1.Cc1cc(C#CC(C)(C)C)ccc1F
InChIInChI=1S/C17H19N.2C16H18N2.C16H19N.C15H17NO.C13H13F3.C13H15F.3C13H17N.C12H12F2.C12H16N2.C12H21NO.C12H18.C11H20N2/c1-17(2,3)11-5-4-7-14-9-10-16-15(13-14)8-6-12-18-16;1-16(2,3)10-5-4-6-13-7-8-14-9-11-17-18-15(14)12-13;1-16(2,3)9-5-4-6-13-7-8-14-15(12-13)18-11-10-17-14;1-16(2,3)9-5-4-6-13-7-8-14-11-17-12-15(14)10-13;1-15(2,3)9-5-4-6-12-7-8-13-14(10-12)17-11-16-13;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-10-9-11(5-6-12(10)14)7-8-13(2,3)4;1-13(2,3)10-6-4-8-12-9-5-7-11-14-12;1-13(2,3)9-5-4-7-12-8-6-10-14-11-12;1-13(2,3)9-5-4-6-12-7-10-14-11-8-12;1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;1-12(2,3)8-5-4-6-11-7-9-13-14-10-11;1-12(2,3)7-4-10-14-11-5-8-13-9-6-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)5-4-8-13-9-6-12-7-10-13/h6,8-10,12-13H,7,11H2,1-3H3;7-9,11-12H,6,10H2,1-3H3;7-8,10-12H,6,9H2,1-3H3;7-8,10-12,17H,6,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-6,9H,1-3H3;5-6,9H,1-4H3;5,7,9,11H,8,10H2,1-3H3;6,8,10-11H,7,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-5,8H,1-3H3;7,9-10H,6,8H2,1-3H3;11,13H,5-6,8-10H2,1-3H3;7H,4-6,8H2,1-3H3;12H,6-10H2,1-3H3
InChIKeyAPHIBRNKAQLRPJ-UHFFFAOYSA-N
XLogP48.33
TPSA207.25 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003065.39
LogP ≤ 548.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine with MolForge

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Related Compounds

1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine
CID 158224255
tert-butylbenzene;2-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-2,3-difluorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-3,3-difluoropyrrolidine;7-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6-tert-butyl-1,3-dihydroindol-2-one;6-tert-butyl-3,4-dihydro-2H-pyran;1-tert-butyl-2-fluorobenzene;1-tert-butyl-4-fluorobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methoxybenzene;3-tert-butyl-2-methyl-1-benzofuran;5-tert-butyl-2-methyl-1,3-dihydroisoindole;2-tert-butyl-4-methylfuran;5-tert-butyl-1-methylindazole;2-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-1-methylpyrazole;4-tert-butylpyridazine;3-tert-butyl-1H-pyrrole;3-tert-butylquinoline;5-tert-butyl-4-(trifluoromethyl)-1,3-oxazole
CID 158547742
3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1,3-benzoxazole;6-tert-butyl-1,3-benzoxazole;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-3,3-difluoropyrrolidine;7-tert-butyl-3,4-dihydro-2H-1,4-benzoxazine;6-tert-butyl-1,3-dihydroindol-2-one;6-tert-butyl-3,4-dihydro-2H-pyran;1-tert-butyl-2-fluorobenzene;2-tert-butyl-1H-indene;5-tert-butyl-2-methyl-1,3-dihydroisoindole;2-tert-butyl-4-methylfuran;6-tert-butyl-1-methylindazole;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methylpyridine;4-tert-butyl-1H-pyrazole;4-tert-butylpyridazine;3-tert-butylquinoline;5-tert-butyl-4-(trifluoromethyl)-1,3-oxazole
CID 159335036
6-tert-butyl-1-benzofuran;6-tert-butyl-1,3-benzoxazole;1-tert-butyl-3,3-difluoroazetidine;1-tert-butyl-3,3-difluoropyrrolidine;6-tert-butyl-1,3-dihydroindol-2-one;6-tert-butyl-3,4-dihydro-2H-pyran;1-tert-butyl-2-fluorobenzene;5-tert-butyl-2-methyl-1,3-dihydroisoindole;2-tert-butyl-4-methylfuran;6-tert-butyl-1-methylindazole;2-tert-butyl-4-methyl-1,3-oxazole;4-tert-butyl-1-methylpyrazole;5-tert-butyl-2-methylpyridine;4-tert-butyl-1H-pyrazole;4-tert-butylpyridazine;3-tert-butylquinoline;5-tert-butyl-4-(trifluoromethyl)-1,3-oxazole
CID 159387642
1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline
CID 159562623
1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;5,5-dimethylhex-2-ynylbenzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;2-(5,5-dimethylhex-2-ynyl)pyrimidine;4-(5,5-dimethylhex-2-ynyl)pyrimidine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(5,5-dimethylhex-2-ynyl)-1,2-thiazole
CID 160870661
1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine
CID 161361233
(2,6-Dimethyl-1,3-dimethylideneisoquinolin-4-ylidene)vanadium;ethane;5-methyl-1,3-benzoxazole;6-methyl-1,3-benzoxazole;6-methylquinoline;6-methylquinoxaline
CID 158658304
7-(1-ethyl-3,4-dihydro-2H-pyridin-4-yl)-5-fluoro-3-(7-fluoro-2-methylindazol-5-yl)cinnoline;5-[3-(1-ethylpiperidin-4-yl)-5-fluorocinnolin-7-yl]-2,7-dimethyl-[1,3]oxazolo[5,4-b]pyridine;5-fluoro-3-(7-fluoro-2-methylindazol-5-yl)-7-piperidin-4-ylcinnoline
CID 160464582
tert-butylbenzene;5-tert-butyl-1-benzofuran;5-tert-butyl-1,3-benzoxazole;1-(5-tert-butyl-2-fluorophenyl)piperazine;5-tert-butyl-1H-indazole;4-(4-tert-butyl-2-methylphenyl)piperidine;5-tert-butyl-1-methylpyrazole;1-(4-tert-butylphenyl)-4-methylpiperazine;1-[4-(4-tert-butylphenyl)piperazin-1-yl]ethanone;4-(4-tert-butylphenyl)piperidine;1-[1-(4-tert-butylphenyl)piperidin-4-yl]piperazine;2-tert-butylpyridine;3-tert-butylpyridine;ethane
CID 160731199
6-[2-Cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole
CID 171459708
6-[5-Cinnolin-7-yl-2-(8-phenyl-1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole
CID 171459727

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine?
The IUPAC name of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine (CID 157187518) is 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine.
What is the SMILES notation for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine?
The canonical SMILES for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine is CC(C)(C)C#CC1=CCCCC1.CC(C)(C)C#CCN1CCNCC1.CC(C)(C)C#CCOC1CCNCC1.CC(C)(C)C#Cc1ccc(F)c(F)c1.CC(C)(C)C#Cc1cccc(C(F)(F)F)c1.CC(C)(C)CC#CCc1ccc2c[nH]cc2c1.CC(C)(C)CC#CCc1ccc2ccnnc2c1.CC(C)(C)CC#CCc1ccc2ncccc2c1.CC(C)(C)CC#CCc1ccc2nccnc2c1.CC(C)(C)CC#CCc1ccc2ncoc2c1.CC(C)(C)CC#CCc1ccccn1.CC(C)(C)CC#CCc1cccnc1.CC(C)(C)CC#CCc1ccncc1.CC(C)(C)CC#CCc1ccnnc1.Cc1cc(C#CC(C)(C)C)ccc1F.
What is the InChIKey of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine?
The InChIKey is APHIBRNKAQLRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N.2C16H18N2.C16H19N.C15H17NO.C13H13F3.C13H15F.3C13H17N.C12H12F2.C12H16N2.C12H21NO.C12H18.C11H20N2/c1-17(2,3)11-5-4-7-14-9-10-16-15(13-14)8-6-12-18-16;1-16(2,3)10-5-4-6-13-7-8-14-9-11-17-18-15(14)12-13;1-16(2,3)9-5-4-6-13-7-8-14-15(12-13)18-11-10-17-14;1-16(2,3)9-5-4-6-13-7-8-14-11-17-12-15(14)10-13;1-15(2,3)9-5-4-6-12-7-8-13-14(10-12)17-11-16-13;1-12(2,3)8-7-10-5-4-6-11(9-10)13(14,15)16;1-10-9-11(5-6-12(10)14)7-8-13(2,3)4;1-13(2,3)10-6-4-8-12-9-5-7-11-14-12;1-13(2,3)9-5-4-7-12-8-6-10-14-11-12;1-13(2,3)9-5-4-6-12-7-10-14-11-8-12;1-12(2,3)7-6-9-4-5-10(13)11(14)8-9;1-12(2,3)8-5-4-6-11-7-9-13-14-10-11;1-12(2,3)7-4-10-14-11-5-8-13-9-6-11;1-12(2,3)10-9-11-7-5-4-6-8-11;1-11(2,3)5-4-8-13-9-6-12-7-10-13/h6,8-10,12-13H,7,11H2,1-3H3;7-9,11-12H,6,10H2,1-3H3;7-8,10-12H,6,9H2,1-3H3;7-8,10-12,17H,6,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-6,9H,1-3H3;5-6,9H,1-4H3;5,7,9,11H,8,10H2,1-3H3;6,8,10-11H,7,9H2,1-3H3;7-8,10-11H,6,9H2,1-3H3;4-5,8H,1-3H3;7,9-10H,6,8H2,1-3H3;11,13H,5-6,8-10H2,1-3H3;7H,4-6,8H2,1-3H3;12H,6-10H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine?
1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine has a molecular weight of 3065.39 g/mol, XLogP of 48.33, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-ynyl)cyclohexene;4-(3,3-dimethylbut-1-ynyl)-1,2-difluorobenzene;4-(3,3-dimethylbut-1-ynyl)-1-fluoro-2-methylbenzene;1-(3,3-dimethylbut-1-ynyl)-3-(trifluoromethyl)benzene;6-(5,5-dimethylhex-2-ynyl)-1,3-benzoxazole;7-(5,5-dimethylhex-2-ynyl)cinnoline;5-(5,5-dimethylhex-2-ynyl)-2H-isoindole;4-(5,5-dimethylhex-2-ynyl)pyridazine;2-(5,5-dimethylhex-2-ynyl)pyridine;3-(5,5-dimethylhex-2-ynyl)pyridine;4-(5,5-dimethylhex-2-ynyl)pyridine;6-(5,5-dimethylhex-2-ynyl)quinoline;6-(5,5-dimethylhex-2-ynyl)quinoxaline;4-(4,4-dimethylpent-2-ynoxy)piperidine;1-(4,4-dimethylpent-2-ynyl)piperazine is sourced from PubChem (CID 157187518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).