3-fluoro-5-methylbenzamide

• ChemBase ID: 98650
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: NC(=O)c1cc(cc(c1)C)F
• Canonical SMILES: Cc1cc(F)cc(c1)C(=O)N
• InChI: InChI=1S/C8H8FNO/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4H,1H3,(H2,10,11)
• InChIKey: LKMYINWONMOKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-methylbenzamide
• IUPAC Traditional name: 3-fluoro-5-methylbenzamide
• Synonyms: 3-Fluoro-5-methylbenzamide

Database IDs

• MDL Number: MFCD03094319
• PubChem SID: 162085036
• PubChem CID: 2778456

CALCULATED PROPERTIES

• Acid pKa: 13.957223
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4800093
• LogD (pH = 7.4): 1.4800096
• Log P: 1.4800094
• Molar Refractivity: 40.394 cm^3
• Polarizability: 14.628931 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant