propyl(2,2,2-trifluoroethyl)amine hydrochloride

• ChemBase ID: 257345
• Molecular Formular: C5H11ClF3N
• Molecular Mass: 177.5957496
• Monoisotopic Mass: 177.0532117
• SMILES: C(F)(F)(F)CNCCC.Cl
• Canonical SMILES: CCCNCC(F)(F)F.Cl
• InChI: InChI=1S/C5H10F3N.ClH/c1-2-3-9-4-5(6,7)8;/h9H,2-4H2,1H3;1H
• InChIKey: ZQUKUYXPMUZZFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl(2,2,2-trifluoroethyl)amine hydrochloride
• IUPAC Traditional name: propyl(2,2,2-trifluoroethyl)amine hydrochloride
• Synonyms: N-(2,2,2-trifluoroethyl)propan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11099663
• PubChem SID: 164313255
• PubChem CID: 21916061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3257312
• LogD (pH = 7.4): 1.6357374
• Log P: 1.6415482
• Molar Refractivity: 29.4161 cm^3
• Polarizability: 10.893812 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%