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

• ChemBase ID: 23220
• Molecular Formular: C14H13FN2O
• Molecular Mass: 244.2642232
• Monoisotopic Mass: 244.10119127
• SMILES: C(=O)(Nc1cc(N)ccc1F)c1c(C)cccc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccccc1C)F
• InChI: InChI=1S/C14H13FN2O/c1-9-4-2-3-5-11(9)14(18)17-13-8-10(16)6-7-12(13)15/h2-8H,16H2,1H3,(H,17,18)
• InChIKey: ILMWHMXUSMTJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09046670
• PubChem SID: 160986527
• PubChem CID: 16774292

CALCULATED PROPERTIES

• Acid pKa: 10.862419
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8875651
• LogD (pH = 7.4): 2.8921235
• Log P: 2.892328
• Molar Refractivity: 71.5495 cm^3
• Polarizability: 25.498411 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