4-amino-3-fluorobenzamide

• ChemBase ID: 285066
• Molecular Formular: C7H7FN2O
• Molecular Mass: 154.1416832
• Monoisotopic Mass: 154.05424107
• SMILES: C(=O)(c1cc(c(cc1)N)F)N
• Canonical SMILES: NC(=O)c1ccc(c(c1)F)N
• InChI: InChI=1S/C7H7FN2O/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H2,10,11)
• InChIKey: JMDBAKRZXJPWOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-fluorobenzamide
• IUPAC Traditional name: 4-amino-3-fluorobenzamide
• Synonyms: 4-amino-3-fluorobenzamide

Database IDs

• MDL Number: MFCD16658741
• PubChem SID: 180670597
• PubChem CID: 12118053

CALCULATED PROPERTIES

• Acid pKa: 14.669069
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.13761368
• LogD (pH = 7.4): 0.1376615
• Log P: 0.1376621
• Molar Refractivity: 40.0532 cm^3
• Polarizability: 14.048469 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): -0.041

Product Information

• Purity: 95%