2-(4-fluorophenoxy)-5-(trifluoromethyl)aniline

• ChemBase ID: 19763
• Molecular Formular: C13H9F4NO
• Molecular Mass: 271.2102728
• Monoisotopic Mass: 271.06202679
• SMILES: C(c1cc(c(Oc2ccc(F)cc2)cc1)N)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)Oc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C13H9F4NO/c14-9-2-4-10(5-3-9)19-12-6-1-8(7-11(12)18)13(15,16)17/h1-7H,18H2
• InChIKey: QNFIYRGKMNHEAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenoxy)-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-(4-fluorophenoxy)-5-(trifluoromethyl)aniline
• Synonyms: 2-(4-Fluorophenoxy)-5-(trifluoromethyl)aniline

Database IDs

• MDL Number: MFCD08687908
• PubChem SID: 160983070
• PubChem CID: 17605628

CALCULATED PROPERTIES

• Acid pKa: 19.857222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6650329
• LogD (pH = 7.4): 3.665156
• Log P: 3.6651576
• Molar Refractivity: 63.1893 cm^3
• Polarizability: 22.661945 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false