2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid

C15H15ClF3NO3 — CID 119178941

IUPAC2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1Cl
InChIInChI=1S/C15H15ClF3NO3/c16-12-7-8(5-6-10(12)14(22)23)20-13(21)9-3-1-2-4-11(9)15(17,18)19/h5-7,9,11H,1-4H2,(H,20,21)(H,22,23)
InChIKeyOVBJEQMQOLQDST-UHFFFAOYSA-N
MW349.74 g/mol
LogP4.35
Rot. Bonds3

About 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid

2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid (PubChem CID 119178941) has the molecular formula C15H15ClF3NO3 and a molecular weight of 349.74 g/mol. Its IUPAC name is 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
PubChem CID119178941
Molecular FormulaC15H15ClF3NO3
Molecular Weight349.74 g/mol
Exact Mass349.07
IUPAC Name2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1Cl
InChIInChI=1S/C15H15ClF3NO3/c16-12-7-8(5-6-10(12)14(22)23)20-13(21)9-3-1-2-4-11(9)15(17,18)19/h5-7,9,11H,1-4H2,(H,20,21)(H,22,23)
InChIKeyOVBJEQMQOLQDST-UHFFFAOYSA-N
XLogP4.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.74
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-bromo-3-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 107620593
N-(4-bromo-3-methylphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583700
N-(3-acetamido-4-fluorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 87002288
2-chloro-4-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 113462421
3-[4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]phenyl]propanoic acid
CID 119252241
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
N-(4-cyanophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115583698
N-(5-bromo-2-chlorophenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115606431
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 119581157
cis-(1S,2R)-N-[4-(2-hydroxyethyl)phenyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 97078025
N-(6-chloropyridazin-3-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115624423

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid (CID 119178941) is 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2CCCCC2C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
The InChIKey is OVBJEQMQOLQDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClF3NO3/c16-12-7-8(5-6-10(12)14(22)23)20-13(21)9-3-1-2-4-11(9)15(17,18)19/h5-7,9,11H,1-4H2,(H,20,21)(H,22,23).
What are the key properties of 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid?
2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid has a molecular weight of 349.74 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 119178941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).