(prop-2-en-1-yl)(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 262660
• Molecular Formular: C5H9ClF3N
• Molecular Mass: 175.5798696
• Monoisotopic Mass: 175.03756163
• SMILES: C(F)(F)(F)CNCC=C.Cl
• Canonical SMILES: C=CCNCC(F)(F)F.Cl
• InChI: InChI=1S/C5H8F3N.ClH/c1-2-3-9-4-5(6,7)8;/h2,9H,1,3-4H2;1H
• InChIKey: ZOFAKDPCHHFUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: prop-2-en-1-yl(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: prop-2-en-1-yl(2,2,2-trifluoroethyl)amine hydrochloride

Database IDs

• MDL Number: MFCD12913217
• PubChem SID: 164318570
• PubChem CID: 45792127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.431618
• LogD (pH = 7.4): 1.4926316
• Log P: 1.4934676
• Molar Refractivity: 29.3062 cm^3
• Polarizability: 10.635766 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.049

Product Information

• Purity: 95%