[(4-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 11194
• Molecular Formular: C15H16FNO
• Molecular Mass: 245.2920432
• Monoisotopic Mass: 245.12159236
• SMILES: N(Cc1ccc(cc1)OC)Cc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)CNCc1ccc(cc1)F
• InChI: InChI=1S/C15H16FNO/c1-18-15-8-4-13(5-9-15)11-17-10-12-2-6-14(16)7-3-12/h2-9,17H,10-11H2,1H3
• InChIKey: LIBJHDIVUMLQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [(4-fluorophenyl)methyl][(4-methoxyphenyl)methyl]amine
• Synonyms: (4-Fluoro-benzyl)-(4-methoxy-benzyl)-amine

Database IDs

• CAS Number: 355815-47-3
• MDL Number: MFCD01134878
• PubChem SID: 160974501
• PubChem CID: 738562

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.256227
• LogD (pH = 7.4): 1.7978483
• Log P: 3.2410984
• Molar Refractivity: 70.5982 cm^3
• Polarizability: 27.29209 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false