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

• ChemBase ID: 29317
• Molecular Formular: C20H18FNO
• Molecular Mass: 307.3614232
• Monoisotopic Mass: 307.13724242
• SMILES: N(c1ccc(OCc2ccccc2)cc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C20H18FNO/c21-18-8-6-16(7-9-18)14-22-19-10-12-20(13-11-19)23-15-17-4-2-1-3-5-17/h1-13,22H,14-15H2
• InChIKey: PNOZJWXWQKHQBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687922
• PubChem SID: 160992624
• PubChem CID: 28308618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7777643
• LogD (pH = 7.4): 4.878551
• Log P: 4.880001
• Molar Refractivity: 92.1566 cm^3
• Polarizability: 34.66572 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