5-amino-N-cyclopropyl-2-fluorobenzamide

• ChemBase ID: 120864
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: c1(C(=O)NC2CC2)c(ccc(c1)N)F
• Canonical SMILES: O=C(c1cc(N)ccc1F)NC1CC1
• InChI: InChI=1S/C10H11FN2O/c11-9-4-1-6(12)5-8(9)10(14)13-7-2-3-7/h1,4-5,7H,2-3,12H2,(H,13,14)
• InChIKey: MPPKHBUETMQGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-cyclopropyl-2-fluorobenzamide
• IUPAC Traditional name: 5-amino-N-cyclopropyl-2-fluorobenzamide
• Synonyms: 5-amino-N-cyclopropyl-2-fluorobenzamide

Database IDs

• PubChem SID: 162215217
• PubChem CID: 43510679

CALCULATED PROPERTIES

• Acid pKa: 13.489184
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.82580996
• LogD (pH = 7.4): 0.8268886
• Log P: 0.8269027
• Molar Refractivity: 52.1611 cm^3
• Polarizability: 18.8092 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true