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

• ChemBase ID: 113050
• Molecular Formular: C13H11F2N
• Molecular Mass: 219.2299464
• Monoisotopic Mass: 219.0859558
• SMILES: N(c1ccc(F)cc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NCc1ccc(cc1)F
• InChI: InChI=1S/C13H11F2N/c14-11-3-1-10(2-4-11)9-16-13-7-5-12(15)6-8-13/h1-8,16H,9H2
• InChIKey: OQVIJNAAQBTAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80143-73-3
• PubChem SID: 162098018
• PubChem CID: 1133337

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4423707
• LogD (pH = 7.4): 3.455728
• Log P: 3.455901
• Molar Refractivity: 61.2972 cm^3
• Polarizability: 22.217667 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%