3-fluoro-4-(3-fluorophenoxy)aniline

• ChemBase ID: 20447
• Molecular Formular: C12H9F2NO
• Molecular Mass: 221.2027664
• Monoisotopic Mass: 221.06522035
• SMILES: c1(c(cc(N)cc1)F)Oc1cc(F)ccc1
• Canonical SMILES: Nc1ccc(c(c1)F)Oc1cccc(c1)F
• InChI: InChI=1S/C12H9F2NO/c13-8-2-1-3-10(6-8)16-12-5-4-9(15)7-11(12)14/h1-7H,15H2
• InChIKey: LTSPBCBEKNXKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(3-fluorophenoxy)aniline
• IUPAC Traditional name: 3-fluoro-4-(3-fluorophenoxy)aniline
• Synonyms: 3-Fluoro-4-(3-fluorophenoxy)aniline

Database IDs

• MDL Number: MFCD08687815
• PubChem SID: 160983754
• PubChem CID: 19627221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9278562
• LogD (pH = 7.4): 2.9299836
• Log P: 2.930011
• Molar Refractivity: 57.432 cm^3
• Polarizability: 21.15602 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