3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid

C14H15ClFNO3 — CID 81454437

IUPAC3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cccc(F)c1Cl
InChIInChI=1S/C14H15ClFNO3/c15-12-10(5-2-6-11(12)16)13(18)17-9-4-1-3-8(7-9)14(19)20/h2,5-6,8-9H,1,3-4,7H2,(H,17,18)(H,19,20)
InChIKeyWYSQKOJLRMZWOS-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.85
Rot. Bonds3

About 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid

3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 81454437) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
PubChem CID81454437
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Name3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCCC(C(=O)O)C1)c1cccc(F)c1Cl
InChIInChI=1S/C14H15ClFNO3/c15-12-10(5-2-6-11(12)16)13(18)17-9-4-1-3-8(7-9)14(19)20/h2,5-6,8-9H,1,3-4,7H2,(H,17,18)(H,19,20)
InChIKeyWYSQKOJLRMZWOS-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 81267596
cis-(1S,3R)-3-[(3-bromo-2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676317
trans-(1R,3R)-3-[(2-chlorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 97318284
2-chloro-3-fluoro-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 81461356
2-chloro-3-fluoro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119388266
3-[(3-fluoropyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 64951456
cis-(1S,3R)-3-[(2-ethoxy-3-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676191
2-fluoro-N-[(1R,3S)-3-methylcyclohexyl]benzamide
CID 41097249
2-chloro-3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 104956755
cis-(1R,3S)-3-[(5-chloro-2-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321337
2-fluoro-N-[(1R,3R)-3-methylcyclohexyl]benzamide
CID 41097250
3-[(4-fluoro-2-hydroxybenzoyl)amino]cyclohexane-1-carboxylic acid
CID 107013540

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid (CID 81454437) is 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid is O=C(NC1CCCC(C(=O)O)C1)c1cccc(F)c1Cl.
What is the InChIKey of 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WYSQKOJLRMZWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c15-12-10(5-2-6-11(12)16)13(18)17-9-4-1-3-8(7-9)14(19)20/h2,5-6,8-9H,1,3-4,7H2,(H,17,18)(H,19,20).
What are the key properties of 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid?
3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 299.73 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81454437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).