4-[2-(trifluoromethyl)phenoxy]aniline

• ChemBase ID: 264697
• Molecular Formular: C13H10F3NO
• Molecular Mass: 253.2198096
• Monoisotopic Mass: 253.07144861
• SMILES: C(c1c(Oc2ccc(N)cc2)cccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C13H10F3NO/c14-13(15,16)11-3-1-2-4-12(11)18-10-7-5-9(17)6-8-10/h1-8H,17H2
• InChIKey: KXMDOXRREFXBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(trifluoromethyl)phenoxy]aniline
• IUPAC Traditional name: 4-[2-(trifluoromethyl)phenoxy]aniline
• Synonyms: 4-[2-(trifluoromethyl)phenoxy]aniline

Database IDs

• MDL Number: MFCD11132449
• PubChem SID: 164320607
• PubChem CID: 22310818

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.509762
• LogD (pH = 7.4): 3.5222933
• Log P: 3.5224555
• Molar Refractivity: 62.9729 cm^3
• Polarizability: 22.838663 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%