1-{4-[(4-fluorophenyl)methoxy]phenyl}ethan-1-amine

• ChemBase ID: 270138
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: c1(ccc(OCc2ccc(F)cc2)cc1)C(N)C
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1)C(N)C
• InChI: InChI=1S/C15H16FNO/c1-11(17)13-4-8-15(9-5-13)18-10-12-2-6-14(16)7-3-12/h2-9,11H,10,17H2,1H3
• InChIKey: SSZHUVJPVPEBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-fluorophenyl)methoxy]phenyl}ethan-1-amine
• IUPAC Traditional name: 1-{4-[(4-fluorophenyl)methoxy]phenyl}ethanamine
• Synonyms: 1-{4-[(4-fluorophenyl)methoxy]phenyl}ethan-1-amine

Database IDs

• MDL Number: MFCD09730929
• PubChem SID: 164326048
• PubChem CID: 16784197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.21922097
• LogD (pH = 7.4): 0.97863287
• Log P: 3.2250931
• Molar Refractivity: 70.2424 cm^3
• Polarizability: 27.289366 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 3.233

Product Information

• Purity: 95%