2-fluoro-4-(4-methylphenyl)aniline

• ChemBase ID: 19412
• Molecular Formular: C13H12FN
• Molecular Mass: 201.2394832
• Monoisotopic Mass: 201.09537761
• SMILES: c1(cc(c(cc1)N)F)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1ccc(c(c1)F)N
• InChI: InChI=1S/C13H12FN/c1-9-2-4-10(5-3-9)11-6-7-13(15)12(14)8-11/h2-8H,15H2,1H3
• InChIKey: XEKQWLSOOILBLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(4-methylphenyl)aniline
• IUPAC Traditional name: 2-fluoro-4-(4-methylphenyl)aniline
• Synonyms: 3-Fluoro-4'-methyl[1,1'-biphenyl]-4-amine

Database IDs

• CAS Number: 893735-45-0
• MDL Number: MFCD06801804
• PubChem SID: 160982719
• PubChem CID: 20099577

CALCULATED PROPERTIES

• Acid pKa: 19.076286
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4472516
• LogD (pH = 7.4): 3.4476633
• Log P: 3.4476686
• Molar Refractivity: 61.1522 cm^3
• Polarizability: 23.859875 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false