N-(3-amino-4-methylphenyl)-4-fluorobenzamide

• ChemBase ID: 45508
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(Nc1cc(c(cc1)C)N)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)C
• InChI: InChI=1S/C14H13FN2O/c1-9-2-7-12(8-13(9)16)17-14(18)10-3-5-11(15)6-4-10/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: MQKGCHBTHYYTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-methylphenyl)-4-fluorobenzamide
• IUPAC Traditional name: N-(3-amino-4-methylphenyl)-4-fluorobenzamide
• Synonyms: N-(3-Amino-4-methylphenyl)-4-fluorobenzamide

Database IDs

• MDL Number: MFCD09950053
• PubChem SID: 162050271
• PubChem CID: 24710291

CALCULATED PROPERTIES

• Acid pKa: 13.14788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8880544
• LogD (pH = 7.4): 2.8922732
• Log P: 2.892328
• Molar Refractivity: 71.5495 cm^3
• Polarizability: 25.495787 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