3-fluoro-2-(methylamino)benzamide

• ChemBase ID: 247146
• Molecular Formular: C8H9FN2O
• Molecular Mass: 168.1682632
• Monoisotopic Mass: 168.06989114
• SMILES: c1(c(c(F)ccc1)NC)C(=O)N
• Canonical SMILES: CNc1c(F)cccc1C(=O)N
• InChI: InChI=1S/C8H9FN2O/c1-11-7-5(8(10)12)3-2-4-6(7)9/h2-4,11H,1H3,(H2,10,12)
• InChIKey: JQRQTQLPPDPTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(methylamino)benzamide
• IUPAC Traditional name: 3-fluoro-2-(methylamino)benzamide
• Synonyms: 3-fluoro-2-(methylamino)benzamide

Database IDs

• MDL Number: MFCD16836276
• PubChem SID: 164303056
• PubChem CID: 62650272

CALCULATED PROPERTIES

• Acid pKa: 14.283842
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.089334
• LogD (pH = 7.4): 1.0893658
• Log P: 1.0893662
• Molar Refractivity: 45.5466 cm^3
• Polarizability: 15.869219 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 1.199

Product Information

• Purity: 95%