5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid

C13H15ClFNO3 — CID 104682759

IUPAC5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-8(13(18)19)3-2-6-16-12(17)10-5-4-9(14)7-11(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyZLRQSUZSGAKOMS-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.71
Rot. Bonds6

About 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid

5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid (PubChem CID 104682759) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
PubChem CID104682759
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)c1ccc(Cl)cc1F)C(=O)O
InChIInChI=1S/C13H15ClFNO3/c1-8(13(18)19)3-2-6-16-12(17)10-5-4-9(14)7-11(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyZLRQSUZSGAKOMS-UHFFFAOYSA-N
XLogP2.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
5-[(5-chloro-2-nitrobenzoyl)amino]-2-methylpentanoic acid
CID 104682434
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
N-(3-aminopropyl)-4-chloro-2-fluorobenzamide;hydrochloride
CID 119405370
5-[(4-hydroxy-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 107670917
4-chloro-2-fluoro-N-(6-iodohexyl)benzamide
CID 114008622
2,4-dichloro-N-(4-methylpentyl)benzamide
CID 3288141
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
5-[(3-fluoro-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104682472
4-chloro-2-fluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500505
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682499
5-[(2-bromo-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440669

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid?
The IUPAC name of 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid (CID 104682759) is 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid is CC(CCCNC(=O)c1ccc(Cl)cc1F)C(=O)O.
What is the InChIKey of 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid?
The InChIKey is ZLRQSUZSGAKOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-8(13(18)19)3-2-6-16-12(17)10-5-4-9(14)7-11(10)15/h4-5,7-8H,2-3,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid?
5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-2-fluorobenzoyl)amino]-2-methylpentanoic acid is sourced from PubChem (CID 104682759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).