2-(3-bromobenzamido)-4-fluorobenzoic acid

• ChemBase ID: 257681
• Molecular Formular: C14H9BrFNO3
• Molecular Mass: 338.1285632
• Monoisotopic Mass: 336.97498337
• SMILES: c1(c(NC(=O)c2cc(Br)ccc2)cc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)c1cccc(c1)Br)C(=O)O
• InChI: InChI=1S/C14H9BrFNO3/c15-9-3-1-2-8(6-9)13(18)17-12-7-10(16)4-5-11(12)14(19)20/h1-7H,(H,17,18)(H,19,20)
• InChIKey: LAHBDMGRJXRMBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromobenzamido)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-(3-bromobenzamido)-4-fluorobenzoic acid
• Synonyms: 2-[(3-bromobenzoyl)amino]-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09938931
• PubChem SID: 164313591
• PubChem CID: 24699976

CALCULATED PROPERTIES

• Acid pKa: 3.701379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4866955
• LogD (pH = 7.4): 0.97917575
• Log P: 4.2841682
• Molar Refractivity: 76.6869 cm^3
• Polarizability: 27.921906 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 4.468

Product Information

• Purity: 95%