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

• ChemBase ID: 61816
• Molecular Formular: C5H11ClF3N
• Molecular Mass: 177.5957496
• Monoisotopic Mass: 177.0532117
• SMILES: C(C(C(C)C)N)(F)(F)F.Cl
• Canonical SMILES: NC(C(F)(F)F)C(C)C.Cl
• InChI: InChI=1S/C5H10F3N.ClH/c1-3(2)4(9)5(6,7)8;/h3-4H,9H2,1-2H3;1H
• InChIKey: WBDZKNFDWWBZJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-methylbutan-2-amine hydrochloride
• IUPAC Traditional name: 1,1,1-trifluoro-3-methylbutan-2-amine hydrochloride
• Synonyms: DL-2-Amino-1,1,1-trifluoro-3-methylbutane hydrochloride

Database IDs

• CAS Number: 1582-18-9
• MDL Number: MFCD16875525
• PubChem SID: 162027555
• PubChem CID: 46942220

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2617857
• LogD (pH = 7.4): 1.6263547
• Log P: 1.6337076
• Molar Refractivity: 28.7833 cm^3
• Polarizability: 10.893896 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%