2-phenoxy-5-(trifluoromethyl)aniline

• ChemBase ID: 19736
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: C(c1cc(c(Oc2ccccc2)cc1)N)(F)(F)F
• Canonical SMILES: Nc1cc(ccc1Oc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)9-6-7-12(11(17)8-9)18-10-4-2-1-3-5-10/h1-8H,17H2
• InChIKey: FNDYIQSNURRMNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenoxy-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-phenoxy-5-(trifluoromethyl)aniline
• Synonyms: 2-Phenoxy-5-(trifluoromethyl)phenylamine

Database IDs

• MDL Number: MFCD08688474
• PubChem SID: 160983043
• PubChem CID: 13514848

CALCULATED PROPERTIES

• Acid pKa: 19.855165
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5222828
• LogD (pH = 7.4): 3.5224533
• Log P: 3.5224555
• Molar Refractivity: 62.9729 cm^3
• Polarizability: 22.839993 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