3-amino-5-fluoro-4-methylbenzamide

• ChemBase ID: 258716
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: c1(c(cc(C(=O)N)cc1F)N)C
• Canonical SMILES: NC(=O)c1cc(N)c(c(c1)F)C
• InChI: InChI=1S/C8H9FN2O/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,10H2,1H3,(H2,11,12)
• InChIKey: QADICRQOSKIBQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-fluoro-4-methylbenzamide
• IUPAC Traditional name: 3-amino-5-fluoro-4-methylbenzamide
• Synonyms: 3-amino-5-fluoro-4-methylbenzamide

Database IDs

• MDL Number: MFCD11857859
• PubChem SID: 164314626
• PubChem CID: 39870746

CALCULATED PROPERTIES

• Acid pKa: 14.317151
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.65089273
• LogD (pH = 7.4): 0.65108114
• Log P: 0.65108347
• Molar Refractivity: 45.0944 cm^3
• Polarizability: 15.797185 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.488

Product Information

• Purity: 95%