4-[(4-fluorophenyl)methoxy]aniline

• ChemBase ID: 17947
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: c1(COc2ccc(cc2)N)ccc(cc1)F
• Canonical SMILES: Nc1ccc(cc1)OCc1ccc(cc1)F
• InChI: InChI=1S/C13H12FNO/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8H,9,15H2
• InChIKey: WKJLZHPOOMPGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-fluorophenyl)methoxy]aniline
• IUPAC Traditional name: 4-[(4-fluorophenyl)methoxy]aniline
• Synonyms: 4-(4-Fluoro-benzyloxy)-phenylamine; {4-[(4-Fluorobenzyl)oxy]phenyl}amine

Database IDs

• MDL Number: MFCD08056129
• PubChem SID: 160981254
• PubChem CID: 6486021

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7507076
• LogD (pH = 7.4): 2.8523586
• Log P: 2.8538237
• Molar Refractivity: 62.0506 cm^3
• Polarizability: 23.22343 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.131

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 94%