N-(5-amino-2-methylphenyl)-2-fluorobenzamide

• ChemBase ID: 22779
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(c1c(F)cccc1)Nc1cc(N)ccc1C
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccccc1F)C
• InChI: InChI=1S/C14H13FN2O/c1-9-6-7-10(16)8-13(9)17-14(18)11-4-2-3-5-12(11)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: BJAVZYPSKDOHAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-2-fluorobenzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-2-fluorobenzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-2-fluorobenzamide

Database IDs

• MDL Number: MFCD09047000
• PubChem SID: 160986086
• PubChem CID: 16774604

CALCULATED PROPERTIES

• Acid pKa: 12.245676
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.874811
• LogD (pH = 7.4): 2.8920968
• Log P: 2.892328
• Molar Refractivity: 71.5495 cm^3
• Polarizability: 25.497938 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