5-amino-2-fluoro-N-(pyridin-3-yl)benzamide

• ChemBase ID: 124402
• Molecular Formular: C12H10FN3O
• Molecular Mass: 231.2257032
• Monoisotopic Mass: 231.08079018
• SMILES: c1(C(=O)Nc2cnccc2)c(ccc(c1)N)F
• Canonical SMILES: Nc1ccc(c(c1)C(=O)Nc1cccnc1)F
• InChI: InChI=1S/C12H10FN3O/c13-11-4-3-8(14)6-10(11)12(17)16-9-2-1-5-15-7-9/h1-7H,14H2,(H,16,17)
• InChIKey: LZMQJVJIWKPPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-fluoro-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 5-amino-2-fluoro-N-(pyridin-3-yl)benzamide
• Synonyms: 5-amino-2-fluoro-N-(pyridin-3-yl)benzamide

Database IDs

• PubChem SID: 162218755
• PubChem CID: 43510693

CALCULATED PROPERTIES

• Acid pKa: 10.470834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.132155
• LogD (pH = 7.4): 1.1596522
• Log P: 1.1612341
• Molar Refractivity: 64.3514 cm^3
• Polarizability: 22.866474 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true