2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 264652
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: C(c1ccc(cc1)OC)(Cc1ccc(F)cc1)N
• Canonical SMILES: COc1ccc(cc1)C(Cc1ccc(cc1)F)N
• InChI: InChI=1S/C15H16FNO/c1-18-14-8-4-12(5-9-14)15(17)10-11-2-6-13(16)7-3-11/h2-9,15H,10,17H2,1H3
• InChIKey: QAFJUWHHWBGMBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethanamine
• Synonyms: 2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethan-1-amine

Database IDs

• MDL Number: MFCD09803805
• PubChem SID: 164320562
• PubChem CID: 19073186

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1531779
• LogD (pH = 7.4): 0.93843275
• Log P: 3.1569464
• Molar Refractivity: 70.2488 cm^3
• Polarizability: 27.21616 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 3.033

Product Information

• Purity: 95%