2-fluoro-4-(3-methylphenyl)aniline

• ChemBase ID: 19411
• Molecular Formular: C13H12FN
• Molecular Mass: 201.2394832
• Monoisotopic Mass: 201.09537761
• SMILES: c1(cc(c(cc1)N)F)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(c(c1)F)N
• InChI: InChI=1S/C13H12FN/c1-9-3-2-4-10(7-9)11-5-6-13(15)12(14)8-11/h2-8H,15H2,1H3
• InChIKey: KWJZMARJFWPKNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06801805
• PubChem SID: 160982718
• PubChem CID: 20099578

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.030495
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4472857
• LogD (pH = 7.4): 3.4476638
• Log P: 3.4476686
• Molar Refractivity: 61.1522 cm^3
• Polarizability: 23.860868 Å^3
• Polar Surface Area: 26.02 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false