1,1,1-trifluoro-3-methoxy-2-methylpropan-2-amine hydrochloride

• ChemBase ID: 284708
• Molecular Formular: C5H11ClF3NO
• Molecular Mass: 193.5951496
• Monoisotopic Mass: 193.04812632
• SMILES: C(C(N)(COC)C)(F)(F)F.Cl
• Canonical SMILES: COCC(C(F)(F)F)(N)C.Cl
• InChI: InChI=1S/C5H10F3NO.ClH/c1-4(9,3-10-2)5(6,7)8;/h3,9H2,1-2H3;1H
• InChIKey: CFVFWSUBSVIRIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20731131
• PubChem SID: 180670239
• PubChem CID: 56804634

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4756648
• LogD (pH = 7.4): 0.620802
• Log P: 0.6230056
• Molar Refractivity: 30.7208 cm^3
• Polarizability: 11.69902 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%