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

C12H12BrF2NO3 — CID 166279725

IUPAC4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cccc(F)c1Br)C(F)C(=O)O
InChIInChI=1S/C12H12BrF2NO3/c1-6(10(15)12(18)19)5-16-11(17)7-3-2-4-8(14)9(7)13/h2-4,6,10H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyLTWMMMHXXFNPES-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.38
Rot. Bonds5

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

4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid (PubChem CID 166279725) has the molecular formula C12H12BrF2NO3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid
PubChem CID166279725
Molecular FormulaC12H12BrF2NO3
Molecular Weight336.13 g/mol
Exact Mass335.00
IUPAC Name4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid
SMILESCC(CNC(=O)c1cccc(F)c1Br)C(F)C(=O)O
InChIInChI=1S/C12H12BrF2NO3/c1-6(10(15)12(18)19)5-16-11(17)7-3-2-4-8(14)9(7)13/h2-4,6,10H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyLTWMMMHXXFNPES-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-(2-chloro-3-ethylpentyl)-3-fluorobenzamide
CID 106287681
2-bromo-N-[2-(2-bromoethyl)pentyl]-3-fluorobenzamide
CID 114145812
N-[(2R)-1-aminopropan-2-yl]-2-bromo-3-fluorobenzamide
CID 104877025
2-bromo-N-[3-(ethylamino)-3-oxopropyl]-3-fluorobenzamide
CID 113410640
2-bromo-3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 115360486
2-[[(3-fluoro-2-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 122108013
2-bromo-3-fluoro-N-(5-hydroxypentyl)benzamide
CID 107317884
2-bromo-3-fluoro-N-(3-hydroxy-4-methoxybutyl)benzamide
CID 106243511
2-fluoro-N-(2-hydroxypropyl)benzamide
CID 43391205
2-fluoro-4-(2-fluorophenyl)-3-methylbutanoic acid
CID 114832240
N-(2-chloropropyl)-3-fluoro-2-methylbenzamide
CID 131197905
2-chloro-3-fluoro-N-(2-hydroxy-3-methylbutyl)benzamide
CID 113268438

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid?
The IUPAC name of 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid (CID 166279725) is 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid.
What is the SMILES notation for 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid?
The canonical SMILES for 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid is CC(CNC(=O)c1cccc(F)c1Br)C(F)C(=O)O.
What is the InChIKey of 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid?
The InChIKey is LTWMMMHXXFNPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO3/c1-6(10(15)12(18)19)5-16-11(17)7-3-2-4-8(14)9(7)13/h2-4,6,10H,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid?
4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid has a molecular weight of 336.13 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-fluorobenzoyl)amino]-2-fluoro-3-methylbutanoic acid is sourced from PubChem (CID 166279725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).