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

• ChemBase ID: 19408
• Molecular Formular: C13H12FNO
• Molecular Mass: 217.2388832
• Monoisotopic Mass: 217.09029223
• SMILES: c1(cc(c(cc1)N)F)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(c(c1)F)N
• InChI: InChI=1S/C13H12FNO/c1-16-11-4-2-3-9(7-11)10-5-6-13(15)12(14)8-10/h2-8H,15H2,1H3
• InChIKey: VRDXXLMDZOTSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06802498
• PubChem SID: 160982715
• PubChem CID: 20100067

CALCULATED PROPERTIES

• Acid pKa: 18.96571
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7763138
• LogD (pH = 7.4): 2.7765727
• Log P: 2.7765758
• Molar Refractivity: 62.5742 cm^3
• Polarizability: 24.584352 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