4-[3-(trifluoromethyl)phenoxy]aniline

• ChemBase ID: 277930
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: C(c1cc(Oc2ccc(N)cc2)ccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)9-2-1-3-12(8-9)18-11-6-4-10(17)5-7-11/h1-8H,17H2
• InChIKey: VPVKXXRMSWUGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenoxy]aniline
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenoxy]aniline
• Synonyms: 4-[3-(trifluoromethyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD00170931
• PubChem SID: 164333840
• PubChem CID: 2760750

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5092993
• LogD (pH = 7.4): 3.5222874
• Log P: 3.5224555
• Molar Refractivity: 62.9729 cm^3
• Polarizability: 22.83804 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.896

Product Information

• Purity: 95%