4-{[3-(trifluoromethyl)phenyl]methoxy}aniline

• ChemBase ID: 269721
• Molecular Formular: C14H12F3NO
• Molecular Mass: 267.2463896
• Monoisotopic Mass: 267.08709867
• SMILES: C(c1cc(COc2ccc(N)cc2)ccc1)(F)(F)F
• Canonical SMILES: Nc1ccc(cc1)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3NO/c15-14(16,17)11-3-1-2-10(8-11)9-19-13-6-4-12(18)5-7-13/h1-8H,9,18H2
• InChIKey: KSVWUYLDKMOEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]methoxy}aniline
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]methoxy}aniline
• Synonyms: 4-{[3-(trifluoromethyl)phenyl]methoxy}aniline

Database IDs

• MDL Number: MFCD12484857
• PubChem SID: 164325631
• PubChem CID: 21951988

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.486365
• LogD (pH = 7.4): 3.5875134
• Log P: 3.5889702
• Molar Refractivity: 67.8079 cm^3
• Polarizability: 24.599655 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.655

Product Information

• Purity: 95%