N-(5-amino-2-fluorophenyl)-4-methylbenzamide

• ChemBase ID: 23242
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)Nc1cc(N)ccc1F
• InChI: InChI=1S/C14H13FN2O/c1-9-2-4-10(5-3-9)14(18)17-13-8-11(16)6-7-12(13)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: BHHKZAPANYCVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-fluorophenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(5-amino-2-fluorophenyl)-4-methylbenzamide
• Synonyms: N-(5-Amino-2-fluorophenyl)-4-methylbenzamide

Database IDs

• MDL Number: MFCD09050637
• PubChem SID: 160986549
• PubChem CID: 16778161

CALCULATED PROPERTIES

• Acid pKa: 10.891033
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8881676
• LogD (pH = 7.4): 2.8921406
• Log P: 2.892328
• Molar Refractivity: 71.5495 cm^3
• Polarizability: 25.497475 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