2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

C24H32F4 — CID 22044576

IUPAC2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCC1CCC2C(CCC3CC(c4ccc(C(F)(F)F)c(F)c4)CCC32)C1
InChIInChI=1S/C24H32F4/c1-2-3-15-4-9-20-18(12-15)5-6-19-13-16(7-10-21(19)20)17-8-11-22(23(25)14-17)24(26,27)28/h8,11,14-16,18-21H,2-7,9-10,12-13H2,1H3
InChIKeyCKHDJTWDEKCXSF-UHFFFAOYSA-N
MW396.51 g/mol
LogP7.97
Rot. Bonds3

About 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene

2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (PubChem CID 22044576) has the molecular formula C24H32F4 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.

Molecular Properties

Compound Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
PubChem CID22044576
Molecular FormulaC24H32F4
Molecular Weight396.51 g/mol
Exact Mass396.24
IUPAC Name2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
SMILESCCCC1CCC2C(CCC3CC(c4ccc(C(F)(F)F)c(F)c4)CCC32)C1
InChIInChI=1S/C24H32F4/c1-2-3-15-4-9-20-18(12-15)5-6-19-13-16(7-10-21(19)20)17-8-11-22(23(25)14-17)24(26,27)28/h8,11,14-16,18-21H,2-7,9-10,12-13H2,1H3
InChIKeyCKHDJTWDEKCXSF-UHFFFAOYSA-N
XLogP7.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.51
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867569
(4aS,4bS,7R,8aR,10aS)-2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032762
2-[3-fluoro-4-(trifluoromethoxy)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 22045467
(2R,4aR,8aR)-2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809409
2-(3-fluoro-4-propylphenyl)-6-[2-(4-propylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837027
(4aR,4bR,8aR)-2-(4-methylphenyl)-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene
CID 21032637
6-[(6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-3-fluoro-2-(trifluoromethyl)naphthalene
CID 20808471
2-ethyl-6-[4-[3-fluoro-4-(trifluoromethyl)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384116
(2R,4aR,8aR)-2-[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809342
2-(3,4-difluorophenyl)-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;molecular hydrogen
CID 159397311
2-(4-ethoxycyclohexyl)-6-[3-fluoro-4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139870302
(2R,4aR,6R,8aR)-2-(4-fluorophenyl)-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809899

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The IUPAC name of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene (CID 22044576) is 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene.
What is the SMILES notation for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The canonical SMILES for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is CCCC1CCC2C(CCC3CC(c4ccc(C(F)(F)F)c(F)c4)CCC32)C1.
What is the InChIKey of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
The InChIKey is CKHDJTWDEKCXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4/c1-2-3-15-4-9-20-18(12-15)5-6-19-13-16(7-10-21(19)20)17-8-11-22(23(25)14-17)24(26,27)28/h8,11,14-16,18-21H,2-7,9-10,12-13H2,1H3.
What are the key properties of 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene?
2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene has a molecular weight of 396.51 g/mol, XLogP of 7.97, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(trifluoromethyl)phenyl]-7-propyl-1,2,3,4,4a,4b,5,6,7,8,8a,9,10,10a-tetradecahydrophenanthrene is sourced from PubChem (CID 22044576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).