3-(3-fluorophenoxy)propanamide

• ChemBase ID: 269701
• Molecular Formular: C9H10FNO2
• Molecular Mass: 183.1796032
• Monoisotopic Mass: 183.06955679
• SMILES: C(=O)(CCOc1cc(F)ccc1)N
• Canonical SMILES: NC(=O)CCOc1cccc(c1)F
• InChI: InChI=1S/C9H10FNO2/c10-7-2-1-3-8(6-7)13-5-4-9(11)12/h1-3,6H,4-5H2,(H2,11,12)
• InChIKey: ZYTPYBGUTQWYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenoxy)propanamide
• IUPAC Traditional name: 3-(3-fluorophenoxy)propanamide
• Synonyms: 3-(3-fluorophenoxy)propanamide

Database IDs

• MDL Number: MFCD11644015
• PubChem SID: 164325611
• PubChem CID: 43132205

CALCULATED PROPERTIES

• Acid pKa: 14.957493
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8663299
• LogD (pH = 7.4): 0.8663299
• Log P: 0.8663299
• Molar Refractivity: 45.3438 cm^3
• Polarizability: 17.460571 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.212

Product Information

• Purity: 95%