1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethan-1-amine hydrochloride

• ChemBase ID: 248945
• Molecular Formular: C9H9ClF5NO
• Molecular Mass: 277.618876
• Monoisotopic Mass: 277.02928269
• SMILES: C(C(c1ccc(OC(F)F)cc1)N)(F)(F)F.Cl
• Canonical SMILES: FC(Oc1ccc(cc1)C(C(F)(F)F)N)F.Cl
• InChI: InChI=1S/C9H8F5NO.ClH/c10-8(11)16-6-3-1-5(2-4-6)7(15)9(12,13)14;/h1-4,7-8H,15H2;1H
• InChIKey: HAKNNVPUXUBLFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethan-1-amine hydrochloride
• IUPAC Traditional name: 1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethanamine hydrochloride
• Synonyms: 1-[4-(difluoromethoxy)phenyl]-2,2,2-trifluoroethan-1-amine hydrochloride

Database IDs

• PubChem SID: 164304855
• PubChem CID: 71758620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.801508
• LogD (pH = 7.4): 2.8818378
• Log P: 2.8829646
• Molar Refractivity: 46.1238 cm^3
• Polarizability: 17.229073 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 2.232

Product Information

• Purity: 95%