(3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

C20H19F3O — CID 134963192

IUPAC(3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESCc1ccc([C@]2(c3ccc(C(F)(F)F)cc3)CCCC(=O)C2)cc1
InChIInChI=1S/C20H19F3O/c1-14-4-6-15(7-5-14)19(12-2-3-18(24)13-19)16-8-10-17(11-9-16)20(21,22)23/h4-11H,2-3,12-13H2,1H3/t19-/m0/s1
InChIKeyFRERUUXGOQWTFY-IBGZPJMESA-N
MW332.37 g/mol
LogP5.44
Rot. Bonds2

About (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

(3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 134963192) has the molecular formula C20H19F3O and a molecular weight of 332.37 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID134963192
Molecular FormulaC20H19F3O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name(3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESCc1ccc([C@]2(c3ccc(C(F)(F)F)cc3)CCCC(=O)C2)cc1
InChIInChI=1S/C20H19F3O/c1-14-4-6-15(7-5-14)19(12-2-3-18(24)13-19)16-8-10-17(11-9-16)20(21,22)23/h4-11H,2-3,12-13H2,1H3/t19-/m0/s1
InChIKeyFRERUUXGOQWTFY-IBGZPJMESA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.37
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 134963192) is (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is Cc1ccc([C@]2(c3ccc(C(F)(F)F)cc3)CCCC(=O)C2)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is FRERUUXGOQWTFY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H19F3O/c1-14-4-6-15(7-5-14)19(12-2-3-18(24)13-19)16-8-10-17(11-9-16)20(21,22)23/h4-11H,2-3,12-13H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
(3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 332.37 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 134963192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).