3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid

C13H15ClFNO2 — CID 107527659

IUPAC3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C13H15ClFNO2/c14-11-5-4-9(15)7-12(11)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)
InChIKeyZWKXXSXWOGYQNR-UHFFFAOYSA-N
MW271.72 g/mol
LogP3.53
Rot. Bonds3

About 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid

3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid (PubChem CID 107527659) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid
PubChem CID107527659
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCC(Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C13H15ClFNO2/c14-11-5-4-9(15)7-12(11)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18)
InChIKeyZWKXXSXWOGYQNR-UHFFFAOYSA-N
XLogP3.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-fluoro-N-(3-methylcyclohexyl)aniline
CID 107527568
3-[(2,5-difluorophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63043354
N-(2-chloro-5-fluorophenyl)-4-propan-2-ylcycloheptan-1-amine
CID 107527132
cis-(1R,3S)-3-(2-carbamoyl-4-fluoroanilino)cyclopentane-1-carboxylic acid
CID 106322091
tert-butyl N-[3-(2-chloro-5-fluoroanilino)cyclopentyl]carbamate
CID 107527251
3-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605911
3-[(4-fluoro-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107013540
3-[(5-fluoro-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782434
1-[(2-chloro-5-fluorophenyl)sulfamoyl]piperidine-3-carboxylic acid
CID 107526936
2-(cyclopentylamino)-4-fluorobenzoic acid
CID 82933177
trans-(1S,2S)-2-(2-chloro-5-fluoroanilino)cyclohexan-1-ol
CID 107528235
1-N-(2-chloro-4-fluorophenyl)cyclohexane-1,3-diamine
CID 79459216

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid (CID 107527659) is 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid is O=C(O)C1CCCC(Nc2cc(F)ccc2Cl)C1.
What is the InChIKey of 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid?
The InChIKey is ZWKXXSXWOGYQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c14-11-5-4-9(15)7-12(11)16-10-3-1-2-8(6-10)13(17)18/h4-5,7-8,10,16H,1-3,6H2,(H,17,18).
What are the key properties of 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid?
3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid has a molecular weight of 271.72 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluoroanilino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 107527659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).