3-(benzyloxy)-N-[(4-fluorophenyl)methyl]aniline

• ChemBase ID: 29552
• Molecular Formular: C20H18FNO
• Molecular Mass: 307.3614232
• Monoisotopic Mass: 307.13724242
• SMILES: N(c1cc(OCc2ccccc2)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C20H18FNO/c21-18-11-9-16(10-12-18)14-22-19-7-4-8-20(13-19)23-15-17-5-2-1-3-6-17/h1-13,22H,14-15H2
• InChIKey: NWBZKIVHTRIDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-N-[(4-fluorophenyl)methyl]aniline
• IUPAC Traditional name: 3-(benzyloxy)-N-[(4-fluorophenyl)methyl]aniline
• Synonyms: 3-(Benzyloxy)-N-(4-fluorobenzyl)aniline

Database IDs

• MDL Number: MFCD10688147
• PubChem SID: 160992859
• PubChem CID: 28308893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.876034
• LogD (pH = 7.4): 4.8799505
• Log P: 4.880001
• Molar Refractivity: 92.1566 cm^3
• Polarizability: 34.666916 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false