methyl(3,3,3-trifluoropropyl)amine hydrochloride

• ChemBase ID: 263236
• Molecular Formular: C4H9ClF3N
• Molecular Mass: 163.5691696
• Monoisotopic Mass: 163.03756163
• SMILES: C(CCNC)(F)(F)F.Cl
• Canonical SMILES: CNCCC(F)(F)F.Cl
• InChI: InChI=1S/C4H8F3N.ClH/c1-8-3-2-4(5,6)7;/h8H,2-3H2,1H3;1H
• InChIKey: OKZNZTXBTNXUGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(3,3,3-trifluoropropyl)amine hydrochloride
• IUPAC Traditional name: methyl(3,3,3-trifluoropropyl)amine hydrochloride
• Synonyms: methyl(3,3,3-trifluoropropyl)amine hydrochloride

Database IDs

• MDL Number: MFCD13196018
• PubChem SID: 164319146
• PubChem CID: 45792277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.4530466
• LogD (pH = 7.4): -1.1111096
• Log P: 0.77889603
• Molar Refractivity: 24.5953 cm^3
• Polarizability: 9.130502 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.254

Product Information

• Purity: 95%