3-(trifluoromethyl)pyrrolidine hydrochloride

• ChemBase ID: 65107
• Molecular Formular: C5H9ClF3N
• Molecular Mass: 175.5798696
• Monoisotopic Mass: 175.03756163
• SMILES: C1C(CNC1)C(F)(F)F.Cl
• Canonical SMILES: FC(C1CNCC1)(F)F.Cl
• InChI: InChI=1S/C5H8F3N.ClH/c6-5(7,8)4-1-2-9-3-4;/h4,9H,1-3H2;1H
• InChIKey: NIAIUSFJVYYGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)pyrrolidine hydrochloride
• IUPAC Traditional name: 3-(trifluoromethyl)pyrrolidine hydrochloride
• Synonyms: 3-Trifluoromethylpyrrolidine hydrochloride; 3-(trifluoromethyl)pyrrolidine hydrochloride

Database IDs

• CAS Number: 644970-41-2
• MDL Number: MFCD03452798
• PubChem SID: 162030846
• PubChem CID: 17749759

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.551139
• LogD (pH = 7.4): -1.8706502
• Log P: 0.7964027
• Molar Refractivity: 27.4869 cm^3
• Polarizability: 10.227471 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 0.669

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97+%