1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid

C16H22ClNO2 — CID 81321397

IUPAC1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CCC1(Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H22ClNO2/c1-11-10-15(2,3)8-9-16(11,14(19)20)18-13-6-4-12(17)5-7-13/h4-7,11,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyJWLXVOFJBPZSQG-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.42
Rot. Bonds3

About 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid

1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid (PubChem CID 81321397) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
PubChem CID81321397
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
SMILESCC1CC(C)(C)CCC1(Nc1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C16H22ClNO2/c1-11-10-15(2,3)8-9-16(11,14(19)20)18-13-6-4-12(17)5-7-13/h4-7,11,18H,8-10H2,1-3H3,(H,19,20)
InChIKeyJWLXVOFJBPZSQG-UHFFFAOYSA-N
XLogP4.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloroanilino)-2,4-dimethylcyclohexane-1-carboxylic acid
CID 64755570
1-(4-chloroanilino)-2-methylcyclohexane-1-carboxylic acid
CID 60994323
1-anilino-2,4,4-trimethylcyclohexane-1-carboxamide
CID 81320439
1-(3-fluoro-5-methylanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81304882
1-(4-methoxyanilino)-2,4,4-trimethylcyclohexane-1-carboxamide
CID 81302786
1-(cyclopentylamino)-2,4,4-trimethylcyclohexane-1-carboxylic acid
CID 81321246
2,4,4-trimethyl-1-(4-methylanilino)cyclopentane-1-carboxamide
CID 106661438
1-(4-chloroanilino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylic acid
CID 82856204
1-(4-chloroanilino)-3-propan-2-ylcyclobutane-1-carboxylic acid
CID 103563503
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 81320527
1-(4-bromoanilino)-2,5-dimethylcyclohexane-1-carboxylic acid
CID 64756177
(1-anilino-2,4,4-trimethylcyclohexyl)methanol
CID 81313938

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid (CID 81321397) is 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid is CC1CC(C)(C)CCC1(Nc1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is JWLXVOFJBPZSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-10-15(2,3)8-9-16(11,14(19)20)18-13-6-4-12(17)5-7-13/h4-7,11,18H,8-10H2,1-3H3,(H,19,20).
What are the key properties of 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid?
1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-2,4,4-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 81321397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).