1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid

C15H17F2NO3 — CID 61290502

IUPAC1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2ccc(F)cc2F)(C(=O)O)C1
InChIInChI=1S/C15H17F2NO3/c1-9-3-2-6-15(8-9,14(20)21)18-13(19)11-5-4-10(16)7-12(11)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyFUBBYXYNWQLDCY-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.73
Rot. Bonds3

About 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61290502) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID61290502
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2ccc(F)cc2F)(C(=O)O)C1
InChIInChI=1S/C15H17F2NO3/c1-9-3-2-6-15(8-9,14(20)21)18-13(19)11-5-4-10(16)7-12(11)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyFUBBYXYNWQLDCY-UHFFFAOYSA-N
XLogP2.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291061
1-[(2,4-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329545
1-[(2,4-difluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 24708713
1-[(4-chloro-3-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 107997810
N-(1-carbamothioyl-4-methylcyclohexyl)-2,4-difluorobenzamide
CID 61121738
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
1-[(4-ethylbenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291254
1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 107971328
4-chloro-2-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62526326
(1-amino-3-methylcyclohexyl)-(2,4-difluorophenyl)methanone
CID 116579252
3-methyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752561
N-[1-(chloromethyl)-4-methylcyclohexyl]-2,4-difluorobenzamide
CID 114304359

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 61290502) is 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)c2ccc(F)cc2F)(C(=O)O)C1.
What is the InChIKey of 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is FUBBYXYNWQLDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-9-3-2-6-15(8-9,14(20)21)18-13(19)11-5-4-10(16)7-12(11)17/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 297.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61290502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).