3-fluoro-4-[(3-fluorophenyl)methoxy]aniline

• ChemBase ID: 270163
• Molecular Formular: C13H11F2NO
• Molecular Mass: 235.2293464
• Monoisotopic Mass: 235.08087042
• SMILES: c1(cc(N)ccc1OCc1cc(F)ccc1)F
• Canonical SMILES: Nc1ccc(c(c1)F)OCc1cccc(c1)F
• InChI: InChI=1S/C13H11F2NO/c14-10-3-1-2-9(6-10)8-17-13-5-4-11(16)7-12(13)15/h1-7H,8,16H2
• InChIKey: USOZORKORACUMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-[(3-fluorophenyl)methoxy]aniline
• IUPAC Traditional name: 3-fluoro-4-[(3-fluorophenyl)methoxy]aniline
• Synonyms: 3-fluoro-4-[(3-fluorophenyl)methoxy]aniline

Database IDs

• MDL Number: MFCD11621723
• PubChem SID: 164326073
• PubChem CID: 21920053

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9863226
• LogD (pH = 7.4): 2.9963956
• Log P: 2.9965255
• Molar Refractivity: 62.267 cm^3
• Polarizability: 22.926313 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 3.069

Product Information

• Purity: 95%