4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid

C12H13BrFNO3 — CID 81064448

IUPAC4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccc(F)cc1Br)CC(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-7(4-11(16)17)6-15-12(18)9-3-2-8(14)5-10(9)13/h2-3,5,7H,4,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyWAFDQMKGOFHYGJ-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.43
Rot. Bonds5

About 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid

4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 81064448) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID81064448
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Name4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccc(F)cc1Br)CC(=O)O
InChIInChI=1S/C12H13BrFNO3/c1-7(4-11(16)17)6-15-12(18)9-3-2-8(14)5-10(9)13/h2-3,5,7H,4,6H2,1H3,(H,15,18)(H,16,17)
InChIKeyWAFDQMKGOFHYGJ-UHFFFAOYSA-N
XLogP2.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-fluoro-N-(2-methylbutyl)benzamide
CID 62693317
(3S)-3-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65493880
3-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 62675482
2-bromo-4-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965919
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 113342355
4-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 81110667
4-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107628722
2-[[(2-bromo-4-fluorobenzoyl)amino]methyl]-4,4-dimethylpentanoic acid
CID 107473735
2-bromo-N-(2,3-dihydroxypropyl)-4-fluorobenzamide
CID 66175984
2-bromo-4-fluoro-N-(3-methylbutyl)benzamide
CID 24700389
2-bromo-4-fluoro-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 60666175
2-[(2-bromo-4-fluorobenzoyl)amino]propanoic acid
CID 16778204

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid (CID 81064448) is 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1ccc(F)cc1Br)CC(=O)O.
What is the InChIKey of 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is WAFDQMKGOFHYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-7(4-11(16)17)6-15-12(18)9-3-2-8(14)5-10(9)13/h2-3,5,7H,4,6H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid?
4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 318.14 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81064448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).