2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one

C14H14ClF3O3 — CID 161124097

IUPAC2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
SMILESCC1(c2ccc(Cl)c(OC(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C14H14ClF3O3/c1-13(6-2-3-10(19)12(13)20)8-4-5-9(15)11(7-8)21-14(16,17)18/h4-5,7,10,19H,2-3,6H2,1H3
InChIKeyYNUVVVSTFTXOJP-UHFFFAOYSA-N
MW322.71 g/mol
LogP3.61
Rot. Bonds2

About 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one

2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one (PubChem CID 161124097) has the molecular formula C14H14ClF3O3 and a molecular weight of 322.71 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
PubChem CID161124097
Molecular FormulaC14H14ClF3O3
Molecular Weight322.71 g/mol
Exact Mass322.06
IUPAC Name2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one
SMILESCC1(c2ccc(Cl)c(OC(F)(F)F)c2)CCCC(O)C1=O
InChIInChI=1S/C14H14ClF3O3/c1-13(6-2-3-10(19)12(13)20)8-4-5-9(15)11(7-8)21-14(16,17)18/h4-5,7,10,19H,2-3,6H2,1H3
InChIKeyYNUVVVSTFTXOJP-UHFFFAOYSA-N
XLogP3.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-6-hydroxy-2-[4-(trifluoromethoxy)phenyl]cyclohexan-1-one
CID 155757621
[(1R)-1-[4-chloro-3-(trifluoromethoxy)phenyl]-2-oxocyclohexyl] carbamate
CID 175467790
2-(3-chloro-2-fluorophenyl)-6-hydroxy-2-methylcyclohexan-1-one
CID 158142988
2-(dimethylamino)-6-hydroxy-2-[3-(trifluoromethoxy)phenyl]cyclohexan-1-one;hydrochloride
CID 153349122
2-amino-2-[3-chloro-5-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one
CID 139559138
2-amino-2-[2-fluoro-3-(trifluoromethoxy)phenyl]-6-hydroxycyclohexan-1-one;methanesulfonic acid
CID 139559032
cis-(2S,6S)-2-amino-6-hydroxy-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
CID 139559053
1-chloro-4-nitro-2-(trifluoromethoxy)benzene
CID 71669332
2-amino-6-hydroxy-2-[3-(trifluoromethyl)phenyl]cyclohexan-1-one;hydrochloride
CID 139559114
4-[3-chloro-4-(trifluoromethoxy)phenyl]-1-methylpiperidin-4-ol
CID 177308842
cis-(2S,6S)-2-amino-6-hydroxy-2-(4-methoxyphenyl)cyclohexan-1-one
CID 138576220
2-(4-tert-butylphenyl)-2,6-dimethylcyclohexan-1-one
CID 22558549

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one?
The IUPAC name of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one (CID 161124097) is 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one is CC1(c2ccc(Cl)c(OC(F)(F)F)c2)CCCC(O)C1=O.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one?
The InChIKey is YNUVVVSTFTXOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3O3/c1-13(6-2-3-10(19)12(13)20)8-4-5-9(15)11(7-8)21-14(16,17)18/h4-5,7,10,19H,2-3,6H2,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one?
2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one has a molecular weight of 322.71 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethoxy)phenyl]-6-hydroxy-2-methylcyclohexan-1-one is sourced from PubChem (CID 161124097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).