4-(trifluoromethoxy)-2-(trifluoromethyl)aniline hydrochloride

• ChemBase ID: 294707
• Molecular Formular: C8H6ClF6NO
• Molecular Mass: 281.5827592
• Monoisotopic Mass: 281.00421082
• SMILES: Nc1ccc(OC(F)(F)F)cc1C(F)(F)F.Cl
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)OC(F)(F)F.Cl
• InChI: InChI=1S/C8H5F6NO.ClH/c9-7(10,11)5-3-4(1-2-6(5)15)16-8(12,13)14;/h1-3H,15H2;1H
• InChIKey: OOYFYPCKMNFFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethoxy)-2-(trifluoromethyl)aniline hydrochloride
• IUPAC Traditional name: 4-(trifluoromethoxy)-2-(trifluoromethyl)aniline hydrochloride
• Synonyms: 4-(Trifluoromethoxy)-2-(trifluoromethyl)aniline hydrochloride

Database IDs

• PubChem SID: 180680238
• PubChem CID: 72206659

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.453005
• LogD (pH = 7.4): 3.4532764
• Log P: 3.45328
• Molar Refractivity: 39.8024 cm^3
• Polarizability: 15.188883 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%