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

• ChemBase ID: 283987
• Molecular Formular: C5H11ClF3N
• Molecular Mass: 177.5957496
• Monoisotopic Mass: 177.0532117
• SMILES: C(C(N)(CC)C)(F)(F)F.Cl
• Canonical SMILES: CCC(C(F)(F)F)(N)C.Cl
• InChI: InChI=1S/C5H10F3N.ClH/c1-3-4(2,9)5(6,7)8;/h3,9H2,1-2H3;1H
• InChIKey: NJOAEPIKHMBUTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502042
• PubChem SID: 180669518
• PubChem CID: 54595822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0993488
• LogD (pH = 7.4): 1.5394667
• Log P: 1.5493115
• Molar Refractivity: 28.9499 cm^3
• Polarizability: 10.893974 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%