4-(3,4-dimethylphenyl)-2-fluoroaniline

• ChemBase ID: 19413
• Molecular Formular: C14H14FN
• Molecular Mass: 215.2660632
• Monoisotopic Mass: 215.11102767
• SMILES: c1(c2cc(c(cc2)C)C)cc(c(cc1)N)F
• Canonical SMILES: Cc1ccc(cc1C)c1ccc(c(c1)F)N
• InChI: InChI=1S/C14H14FN/c1-9-3-4-11(7-10(9)2)12-5-6-14(16)13(15)8-12/h3-8H,16H2,1-2H3
• InChIKey: FUTPSZVRIFOPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-2-fluoroaniline
• IUPAC Traditional name: 4-(3,4-dimethylphenyl)-2-fluoroaniline
• Synonyms: 3-Fluoro-3',4'-dimethyl[1,1'-biphenyl]-4-ylamine

Database IDs

• MDL Number: MFCD08687812
• PubChem SID: 160982720
• PubChem CID: 26188948

CALCULATED PROPERTIES

• Acid pKa: 19.076056
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9606404
• LogD (pH = 7.4): 3.9610844
• Log P: 3.9610898
• Molar Refractivity: 66.1934 cm^3
• Polarizability: 25.625557 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