4-[4-(trifluoromethyl)phenoxy]aniline

• ChemBase ID: 294431
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: Nc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1
• Canonical SMILES: Nc1ccc(cc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12/h1-8H,17H2
• InChIKey: SMLYUHJGJWSUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(trifluoromethyl)phenoxy]aniline
• IUPAC Traditional name: 4-[4-(trifluoromethyl)phenoxy]aniline
• Synonyms: 4-(4-(Trifluoromethyl)phenoxy)aniline

Database IDs

• CAS Number: 57478-19-0
• PubChem SID: 180679962
• PubChem CID: 2760751

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4992938
• LogD (pH = 7.4): 3.522156
• Log P: 3.5224555
• Molar Refractivity: 62.9729 cm^3
• Polarizability: 22.837955 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%