bis(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 261400
• Molecular Formular: C4H6ClF6N
• Molecular Mass: 217.5405592
• Monoisotopic Mass: 217.0092962
• SMILES: C(F)(F)(F)CNCC(F)(F)F.Cl
• Canonical SMILES: FC(CNCC(F)(F)F)(F)F.Cl
• InChI: InChI=1S/C4H5F6N.ClH/c5-3(6,7)1-11-2-4(8,9)10;/h11H,1-2H2;1H
• InChIKey: BSBOUMZERWQGHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: bis(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: bis(2,2,2-trifluoroethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12912877
• PubChem SID: 164317310
• PubChem CID: 45791789

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7173072
• LogD (pH = 7.4): 1.7173139
• Log P: 1.717314
• Molar Refractivity: 25.5936 cm^3
• Polarizability: 9.323373 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.068

Product Information

• Purity: 95%