(propan-2-yl)(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 258077
• Molecular Formular: C5H11ClF3N
• Molecular Mass: 177.5957496
• Monoisotopic Mass: 177.0532117
• SMILES: C(CNC(C)C)(F)(F)F.Cl
• Canonical SMILES: CC(NCC(F)(F)F)C.Cl
• InChI: InChI=1S/C5H10F3N.ClH/c1-4(2)9-3-5(6,7)8;/h4,9H,3H2,1-2H3;1H
• InChIKey: VQAZPTBGSYJYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (propan-2-yl)(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: isopropyl(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: N-(2,2,2-trifluoroethyl)propan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD11505614
• PubChem SID: 164313987
• PubChem CID: 42919627

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2685908
• LogD (pH = 7.4): 1.5309796
• Log P: 1.5356008
• Molar Refractivity: 29.3109 cm^3
• Polarizability: 10.893812 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%