1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid

C15H17BrFNO3 — CID 61291061

IUPAC1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cc(F)ccc2Br)(C(=O)O)C1
InChIInChI=1S/C15H17BrFNO3/c1-9-3-2-6-15(8-9,14(20)21)18-13(19)11-7-10(17)4-5-12(11)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPZONRDSUTVOCDQ-UHFFFAOYSA-N
MW358.21 g/mol
LogP3.35
Rot. Bonds3

About 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid

1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid (PubChem CID 61291061) has the molecular formula C15H17BrFNO3 and a molecular weight of 358.21 g/mol. Its IUPAC name is 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
PubChem CID61291061
Molecular FormulaC15H17BrFNO3
Molecular Weight358.21 g/mol
Exact Mass357.04
IUPAC Name1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
SMILESCC1CCCC(NC(=O)c2cc(F)ccc2Br)(C(=O)O)C1
InChIInChI=1S/C15H17BrFNO3/c1-9-3-2-6-15(8-9,14(20)21)18-13(19)11-7-10(17)4-5-12(11)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPZONRDSUTVOCDQ-UHFFFAOYSA-N
XLogP3.35
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.21
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,4-difluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61290502
1-[(3,5-dibromobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 107971328
1-[(4-chloro-3-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 107997810
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
1-[(4-ethylbenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 61291254
1-[(5-amino-2-bromobenzoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 115297219
2-bromo-5-fluoro-N-(1-methylcyclohexyl)benzamide
CID 61217018
3-methyl-1-[(6-oxopyran-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 61290142
1-[(2-amino-5-fluorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 61158524
3-methyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752561
2-bromo-N-[1-(bromomethyl)-3-methylcyclohexyl]-5-methylbenzamide
CID 114314843
1-[(2,4-difluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43329545

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid (CID 61291061) is 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid is CC1CCCC(NC(=O)c2cc(F)ccc2Br)(C(=O)O)C1.
What is the InChIKey of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
The InChIKey is PZONRDSUTVOCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO3/c1-9-3-2-6-15(8-9,14(20)21)18-13(19)11-7-10(17)4-5-12(11)16/h4-5,7,9H,2-3,6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid?
1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid has a molecular weight of 358.21 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-fluorobenzoyl)amino]-3-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 61291061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).