4-(trifluoromethoxy)aniline

• ChemBase ID: 179077
• Molecular Formular: C7H6F3NO
• Molecular Mass: 178.1172585
• Monoisotopic Mass: 178.03718337
• SMILES: c1c(ccc(c1)OC(F)(F)F)[15NH2]
• Canonical SMILES: FC(Oc1ccc(cc1)[15NH2])(F)F
• InChI: InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2/i11+1
• InChIKey: XUJFOSLZQITUOI-KHWBWMQUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)aniline
• IUPAC Traditional name: 4-(trifluoromethoxy)aniline
• Synonyms: 4-(Trifluoromethoxy)benzenamine-15N; (4-(Trifluoromethoxy)phenyl)amine-15N; p-Trifluoromethoxyphenylamine-15N; α,α,α-Trifluoro-p-anisidine-15N,; 4-(Trifluoromethoxy)aniline-15N

Database IDs

• PubChem SID: 164234987
• PubChem CID: 71752758

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5576174
• LogD (pH = 7.4): 2.5752025
• Log P: 2.5754313
• Molar Refractivity: 33.8287 cm^3
• Polarizability: 13.457871 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Brown Liquid

DETAILS

Toronto Research Chemicals - T790702

Intermediate in the production of labelled Riluzole

REFERENCES

• Cilibrizzi, A., et al.: J. Med. Chem., 52, 5044 (2009)
• Verhaeghe, P., et al.: Bioorg. Med. Chem., 17, 4313 (2009)
• Chandregowda, V., et al.: Eur. J. Med. Chem., 44, 3046 (2009)