3-amino-4-fluoro-N-methylbenzamide

• ChemBase ID: 121250
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: C(=O)(c1cc(c(cc1)F)N)NC
• Canonical SMILES: CNC(=O)c1ccc(c(c1)N)F
• InChI: InChI=1S/C8H9FN2O/c1-11-8(12)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3,(H,11,12)
• InChIKey: QHANKIGJOCDPNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-fluoro-N-methylbenzamide
• IUPAC Traditional name: 3-amino-4-fluoro-N-methylbenzamide
• Synonyms: 3-amino-4-fluoro-N-methylbenzamide

Database IDs

• CAS Number: 639858-50-7
• MDL Number: MFCD11505337
• PubChem SID: 162215603
• PubChem CID: 25239181

CALCULATED PROPERTIES

• Acid pKa: 14.819899
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3613068
• LogD (pH = 7.4): 0.36133775
• Log P: 0.36133817
• Molar Refractivity: 44.9499 cm^3
• Polarizability: 15.868014 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true