5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid

C11H11BrFNO3 — CID 114327952

IUPAC5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
SMILESCC(C)(Br)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H11BrFNO3/c1-11(2,12)10(17)14-6-3-4-8(13)7(5-6)9(15)16/h3-5H,1-2H3,(H,14,17)(H,15,16)
InChIKeyYVSIOYJTLSDYEW-UHFFFAOYSA-N
MW304.12 g/mol
LogP2.64
Rot. Bonds3

About 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid

5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid (PubChem CID 114327952) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
PubChem CID114327952
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid
SMILESCC(C)(Br)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C11H11BrFNO3/c1-11(2,12)10(17)14-6-3-4-8(13)7(5-6)9(15)16/h3-5H,1-2H3,(H,14,17)(H,15,16)
InChIKeyYVSIOYJTLSDYEW-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic 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

4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
CID 102492608
2-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]benzoic acid
CID 112602052
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610
2-bromo-N-(3-fluoro-4-methoxyphenyl)-2-methylpropanamide
CID 114327553
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-fluoro-5-(prop-2-ynoylamino)benzoic acid
CID 60826074
2-bromo-N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 114328999
2-fluoro-5-[(3-methylimidazole-4-carbonyl)amino]benzoic acid
CID 103510456
5-[(1,5-dimethylpyrrole-2-carbonyl)amino]-2-fluorobenzoic acid
CID 60750145
5-[[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 79377238
2-fluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183194
N,N'-bis(3,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970184

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid (CID 114327952) is 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid is CC(C)(Br)C(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid?
The InChIKey is YVSIOYJTLSDYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-11(2,12)10(17)14-6-3-4-8(13)7(5-6)9(15)16/h3-5H,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid?
5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid has a molecular weight of 304.12 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-2-methylpropanoyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 114327952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).