3-(trifluoromethyl)pyrrolidin-1-amine hydrochloride

• ChemBase ID: 246973
• Molecular Formular: C5H10ClF3N2
• Molecular Mass: 190.5945096
• Monoisotopic Mass: 190.04846067
• SMILES: C(C1CN(CC1)N)(F)(F)F.Cl
• Canonical SMILES: NN1CCC(C1)C(F)(F)F.Cl
• InChI: InChI=1S/C5H9F3N2.ClH/c6-5(7,8)4-1-2-10(9)3-4;/h4H,1-3,9H2;1H
• InChIKey: AZARLBVIKRAVFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyrrolidin-1-amine hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)pyrrolidin-1-amine hydrochloride
• Synonyms: 3-(trifluoromethyl)pyrrolidin-1-amine hydrochloride

Database IDs

• PubChem SID: 164302883
• PubChem CID: 71758123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29864958
• LogD (pH = 7.4): 0.32709968
• Log P: 0.345357
• Molar Refractivity: 31.971 cm^3
• Polarizability: 11.562859 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.491

Product Information

• Purity: 95%