3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene

C28H40F4 — CID 171642691

IUPAC3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
SMILESCCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CCc4ccc(F)cc4)C3(C)CCC21
InChIInChI=1S/C28H40F4/c1-4-16-26(2)21(18-28(30,31)32)9-13-23-24-14-10-20(27(24,3)17-15-25(23)26)8-5-19-6-11-22(29)12-7-19/h6-7,11-12,20-21,23-25H,4-5,8-10,13-18H2,1-3H3
InChIKeyCXKLVUSFSYJLFQ-UHFFFAOYSA-N
MW452.62 g/mol
LogP8.99
Rot. Bonds6

About 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene

3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene (PubChem CID 171642691) has the molecular formula C28H40F4 and a molecular weight of 452.62 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
PubChem CID171642691
Molecular FormulaC28H40F4
Molecular Weight452.62 g/mol
Exact Mass452.31
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
SMILESCCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CCc4ccc(F)cc4)C3(C)CCC21
InChIInChI=1S/C28H40F4/c1-4-16-26(2)21(18-28(30,31)32)9-13-23-24-14-10-20(27(24,3)17-15-25(23)26)8-5-19-6-11-22(29)12-7-19/h6-7,11-12,20-21,23-25H,4-5,8-10,13-18H2,1-3H3
InChIKeyCXKLVUSFSYJLFQ-UHFFFAOYSA-N
XLogP8.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene with MolForge

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Related Compounds

3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 171643080
3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol
CID 171642535
(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171643236
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-[2-(4-methylsulfinylphenyl)ethyl]-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 67685699
4-[2-[(3S,5R,8R,10S,13R)-3,13-dimethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]benzonitrile;ethane
CID 171642821
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129050437
(8S,10S,13R,17S)-10,13-dimethyl-17-octyl-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 134866135
2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde
CID 142957382
(3aS,3bS,9aR,9bR,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 67936901
(1S,3aS,3bS,5aR,9aR,9bS,11aR)-9a,11a-dimethyl-1-pentyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 70291177
(8R)-17-[3-(4-fluorophenyl)-1-hydroxypropyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145304043
(5R,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-propyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 154119295

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene (CID 171642691) is 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene is CCCC1(C)C(CC(F)(F)F)CCC2C3CCC(CCc4ccc(F)cc4)C3(C)CCC21.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
The InChIKey is CXKLVUSFSYJLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F4/c1-4-16-26(2)21(18-28(30,31)32)9-13-23-24-14-10-20(27(24,3)17-15-25(23)26)8-5-19-6-11-22(29)12-7-19/h6-7,11-12,20-21,23-25H,4-5,8-10,13-18H2,1-3H3.
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene?
3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene has a molecular weight of 452.62 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene is sourced from PubChem (CID 171642691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).