N-ethyl-3-fluorobenzamide

• ChemBase ID: 796829
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: c1(cc(ccc1)F)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1)F
• InChI: InChI=1S/C9H10FNO/c1-2-11-9(12)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3,(H,11,12)
• InChIKey: ZXIUYDIGMJOZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-3-fluorobenzamide
• IUPAC Traditional name: N-ethyl-3-fluorobenzamide
• Synonyms: N-Ethyl-3-fluorobenzaMide

Database IDs

• CAS Number: 150079-37-1

CALCULATED PROPERTIES

• Acid pKa: 14.337958
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5470719
• LogD (pH = 7.4): 1.547072
• Log P: 1.547072
• Molar Refractivity: 44.9981 cm^3
• Polarizability: 16.528675 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%