(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one

C20H20F3NO — CID 102075036

IUPAC(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO/c21-20(22,23)15-12-10-14(11-13-15)19(17-8-4-5-9-18(17)25)24-16-6-2-1-3-7-16/h1-3,6-7,10-13,17,19,24H,4-5,8-9H2/t17-,19+/m0/s1
InChIKeyUSHOOBIRWBPDNF-PKOBYXMFSA-N
MW347.38 g/mol
LogP5.62
Rot. Bonds4

About (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one

(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one (PubChem CID 102075036) has the molecular formula C20H20F3NO and a molecular weight of 347.38 g/mol. Its IUPAC name is (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
PubChem CID102075036
Molecular FormulaC20H20F3NO
Molecular Weight347.38 g/mol
Exact Mass347.15
IUPAC Name(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H20F3NO/c21-20(22,23)15-12-10-14(11-13-15)19(17-8-4-5-9-18(17)25)24-16-6-2-1-3-7-16/h1-3,6-7,10-13,17,19,24H,4-5,8-9H2/t17-,19+/m0/s1
InChIKeyUSHOOBIRWBPDNF-PKOBYXMFSA-N
XLogP5.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one
CID 102346346
(2R)-2-[(R)-(4-chloroanilino)-phenylmethyl]cyclohexan-1-one
CID 851711
(2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one
CID 7034207
2-[anilino-(2-chlorophenyl)methyl]cyclohexan-1-one
CID 74412349
2-[anilino-(2-bromophenyl)methyl]cyclohexan-1-one
CID 141404305
(2R)-2-[(S)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]cyclopentan-1-one
CID 102316755
(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
CID 139241341
(2S)-2-[(R)-(4-fluorophenyl)-(4-methylanilino)methyl]cyclopentan-1-one
CID 7207153
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
(2R)-2-[(R)-anilino-(2,4-dichlorophenyl)methyl]cyclohexan-1-one
CID 102187567

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one (CID 102075036) is (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one is O=C1CCCC[C@@H]1[C@H](Nc1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one?
The InChIKey is USHOOBIRWBPDNF-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H20F3NO/c21-20(22,23)15-12-10-14(11-13-15)19(17-8-4-5-9-18(17)25)24-16-6-2-1-3-7-16/h1-3,6-7,10-13,17,19,24H,4-5,8-9H2/t17-,19+/m0/s1.
What are the key properties of (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one?
(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one has a molecular weight of 347.38 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one is sourced from PubChem (CID 102075036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).