N-(3-aminophenyl)-2-fluorobenzamide

• ChemBase ID: 22676
• Molecular Formular: C13H11FN2O
• Molecular Mass: 230.2376432
• Monoisotopic Mass: 230.0855412
• SMILES: C(=O)(c1c(F)cccc1)Nc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C13H11FN2O/c14-12-7-2-1-6-11(12)13(17)16-10-5-3-4-9(15)8-10/h1-8H,15H2,(H,16,17)
• InChIKey: VDWDYIZMANGFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-fluorobenzamide
• Synonyms: N-(3-Aminophenyl)-2-fluorobenzamide

Database IDs

• MDL Number: MFCD09045999
• PubChem SID: 160985983
• PubChem CID: 16773640

CALCULATED PROPERTIES

• Acid pKa: 12.180781
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3724701
• LogD (pH = 7.4): 2.378818
• Log P: 2.3789065
• Molar Refractivity: 66.5083 cm^3
• Polarizability: 23.736677 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false