[2-fluoro-5-(4-fluorophenyl)phenyl]methanamine

• ChemBase ID: 19485
• Molecular Formular: C13H11F2N
• Molecular Mass: 219.2299464
• Monoisotopic Mass: 219.0859558
• SMILES: c1(cc(c2ccc(cc2)F)ccc1F)CN
• Canonical SMILES: NCc1cc(ccc1F)c1ccc(cc1)F
• InChI: InChI=1S/C13H11F2N/c14-12-4-1-9(2-5-12)10-3-6-13(15)11(7-10)8-16/h1-7H,8,16H2
• InChIKey: GBLBQYYSVJCZIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-fluoro-5-(4-fluorophenyl)phenyl]methanamine
• IUPAC Traditional name: [2-fluoro-5-(4-fluorophenyl)phenyl]methanamine
• Synonyms: (4,4'-Difluoro[1,1'-biphenyl]-3-yl)methanamine

Database IDs

• MDL Number: MFCD08687552
• PubChem SID: 160982792
• PubChem CID: 26189050

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.13506438
• LogD (pH = 7.4): 1.4694731
• Log P: 3.0316434
• Molar Refractivity: 60.1004 cm^3
• Polarizability: 23.929144 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false