3-amino-4-fluoro-N-(pyridin-3-yl)benzamide

• ChemBase ID: 124401
• Molecular Formular: C12H10FN3O
• Molecular Mass: 231.2257032
• Monoisotopic Mass: 231.08079018
• SMILES: C(=O)(c1cc(c(cc1)F)N)Nc1cnccc1
• Canonical SMILES: O=C(c1ccc(c(c1)N)F)Nc1cccnc1
• InChI: InChI=1S/C12H10FN3O/c13-10-4-3-8(6-11(10)14)12(17)16-9-2-1-5-15-7-9/h1-7H,14H2,(H,16,17)
• InChIKey: JYUDBRJEYKWBOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluoro-N-(pyridin-3-yl)benzamide
• IUPAC Traditional name: 3-amino-4-fluoro-N-(pyridin-3-yl)benzamide
• Synonyms: 3-amino-4-fluoro-N-(pyridin-3-yl)benzamide

Database IDs

• PubChem SID: 162218754
• PubChem CID: 43436881

CALCULATED PROPERTIES

• Acid pKa: 11.27303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1334441
• LogD (pH = 7.4): 1.1606807
• Log P: 1.1612341
• Molar Refractivity: 64.3514 cm^3
• Polarizability: 22.865688 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true