1,1,1-trifluoro-3,3-dimethylbutan-2-amine hydrochloride

• ChemBase ID: 284026
• Molecular Formular: C6H13ClF3N
• Molecular Mass: 191.6223296
• Monoisotopic Mass: 191.06886176
• SMILES: C(C(C(C)(C)C)N)(F)(F)F.Cl
• Canonical SMILES: NC(C(F)(F)F)C(C)(C)C.Cl
• InChI: InChI=1S/C6H12F3N.ClH/c1-5(2,3)4(10)6(7,8)9;/h4H,10H2,1-3H3;1H
• InChIKey: MXGSFTNYUNYRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3,3-dimethylbutan-2-amine hydrochloride
• IUPAC Traditional name: 1,1,1-trifluoro-3,3-dimethylbutan-2-amine hydrochloride
• Synonyms: 1,1,1-trifluoro-3,3-dimethylbutan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD20502052
• PubChem SID: 180669557
• PubChem CID: 54595842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7695984
• LogD (pH = 7.4): 2.0076447
• Log P: 2.0117085
• Molar Refractivity: 33.1814 cm^3
• Polarizability: 12.673273 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%