2-fluoro-4-(2-methoxyphenyl)aniline

• ChemBase ID: 19407
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: c1(c2c(OC)cccc2)cc(c(cc1)N)F
• Canonical SMILES: COc1ccccc1c1ccc(c(c1)F)N
• InChI: InChI=1S/C13H12FNO/c1-16-13-5-3-2-4-10(13)9-6-7-12(15)11(14)8-9/h2-8H,15H2,1H3
• InChIKey: IEHQOFWOCJTJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06802499
• PubChem SID: 160982714
• PubChem CID: 20100068

CALCULATED PROPERTIES

• Acid pKa: 18.721512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7763844
• LogD (pH = 7.4): 2.7765734
• Log P: 2.7765758
• Molar Refractivity: 62.5742 cm^3
• Polarizability: 24.587032 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false