N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide

C17H22ClF2NO2 — CID 123414814

IUPACN-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C(=O)Nc2ccc(Cl)c(C(C)(F)F)c2)C1
InChIInChI=1S/C17H22ClF2NO2/c1-16(2)8-10(6-12(22)9-16)15(23)21-11-4-5-14(18)13(7-11)17(3,19)20/h4-5,7,10,12,22H,6,8-9H2,1-3H3,(H,21,23)
InChIKeyIKEKPTCDPJGTOK-UHFFFAOYSA-N
MW345.82 g/mol
LogP4.58
Rot. Bonds3

About N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide

N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide (PubChem CID 123414814) has the molecular formula C17H22ClF2NO2 and a molecular weight of 345.82 g/mol. Its IUPAC name is N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide
PubChem CID123414814
Molecular FormulaC17H22ClF2NO2
Molecular Weight345.82 g/mol
Exact Mass345.13
IUPAC NameN-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide
SMILESCC1(C)CC(O)CC(C(=O)Nc2ccc(Cl)c(C(C)(F)F)c2)C1
InChIInChI=1S/C17H22ClF2NO2/c1-16(2)8-10(6-12(22)9-16)15(23)21-11-4-5-14(18)13(7-11)17(3,19)20/h4-5,7,10,12,22H,6,8-9H2,1-3H3,(H,21,23)
InChIKeyIKEKPTCDPJGTOK-UHFFFAOYSA-N
XLogP4.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-chloro-5-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
CID 68007026
cis-(1S,3R)-3-[[4-chloro-3-(trifluoromethyl)anilino]methyl]-3,5,5-trimethylcyclohexan-1-ol
CID 70689437
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclohexylpropanamide
CID 802988
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide
CID 11653692
N-[4-chloro-2-fluor-3-(2-hydroxyethyl)phenyl]-2,2-difluoro-2-phenylacetamide
CID 22475352
2-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 22688966
(1S,2R)-2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 42301714
2-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-5-methylcyclohexane-1-carboxylic acid
CID 51037566
2-[[4-Chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-methylcyclohexane-1-carboxylic acid
CID 51037567
5-hydroxy-1,3,3-trimethyl-N-[3-(trifluoromethyl)phenyl]cyclohexane-1-carboxamide
CID 53345143
N-(3-chloro-5-fluorophenyl)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345260
N-[3-fluoro-5-(trifluoromethyl)phenyl]-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxamide
CID 53345261

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide (CID 123414814) is N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide is CC1(C)CC(O)CC(C(=O)Nc2ccc(Cl)c(C(C)(F)F)c2)C1.
What is the InChIKey of N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide?
The InChIKey is IKEKPTCDPJGTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClF2NO2/c1-16(2)8-10(6-12(22)9-16)15(23)21-11-4-5-14(18)13(7-11)17(3,19)20/h4-5,7,10,12,22H,6,8-9H2,1-3H3,(H,21,23).
What are the key properties of N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide?
N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide has a molecular weight of 345.82 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,1-difluoroethyl)phenyl]-5-hydroxy-3,3-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 123414814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).