2-(trifluoromethoxy)aniline hydrochloride

• ChemBase ID: 96164
• Molecular Formular: C7H7ClF3NO
• Molecular Mass: 213.5847896
• Monoisotopic Mass: 213.01682619
• SMILES: O(c1c(cccc1)N)C(F)(F)F.Cl
• Canonical SMILES: Nc1ccccc1OC(F)(F)F.Cl
• InChI: InChI=1S/C7H6F3NO.ClH/c8-7(9,10)12-6-4-2-1-3-5(6)11;/h1-4H,11H2;1H
• InChIKey: GAVFIYJDJTYHJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)aniline hydrochloride
• IUPAC Traditional name: 2-(trifluoromethoxy)aniline hydrochloride
• Synonyms: 2-(trifluoromethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD00219957
• PubChem SID: 162082813
• PubChem CID: 2781061

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.572423
• LogD (pH = 7.4): 2.5753934
• Log P: 2.5754313
• Molar Refractivity: 33.8287 cm^3
• Polarizability: 13.459742 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true