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

• ChemBase ID: 257910
• Molecular Formular: C6H13ClF3N
• Molecular Mass: 191.6223296
• Monoisotopic Mass: 191.06886176
• SMILES: C(F)(F)(F)CNCC(C)C.Cl
• Canonical SMILES: CC(CNCC(F)(F)F)C.Cl
• InChI: InChI=1S/C6H12F3N.ClH/c1-5(2)3-10-4-6(7,8)9;/h5,10H,3-4H2,1-2H3;1H
• InChIKey: RAEKGABDQYJUAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methylpropyl)(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: (2-methylpropyl)(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: N-isobutyl-N-(2,2,2-trifluoroethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD11505564
• PubChem SID: 164313820
• PubChem CID: 45791388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5924072
• LogD (pH = 7.4): 1.9978799
• Log P: 2.006521
• Molar Refractivity: 33.8877 cm^3
• Polarizability: 12.673184 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.227

Product Information

• Purity: 95%