4-(2-fluorophenyl)-3-methylaniline

• ChemBase ID: 19418
• Molecular Formular: C13H12FN
• Molecular Mass: 201.2394832
• Monoisotopic Mass: 201.09537761
• SMILES: c1(c2c(F)cccc2)c(cc(cc1)N)C
• Canonical SMILES: Nc1ccc(c(c1)C)c1ccccc1F
• InChI: InChI=1S/C13H12FN/c1-9-8-10(15)6-7-11(9)12-4-2-3-5-13(12)14/h2-8H,15H2,1H3
• InChIKey: YRVOMTVGGNCULK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08687851
• PubChem SID: 160982725
• PubChem CID: 26188951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.437619
• LogD (pH = 7.4): 3.4475405
• Log P: 3.4476686
• Molar Refractivity: 61.1522 cm^3
• Polarizability: 23.863754 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