2-[2-(trifluoromethyl)phenyl]pyrrolidine hydrochloride

• ChemBase ID: 100372
• Molecular Formular: C11H13ClF3N
• Molecular Mass: 251.6758296
• Monoisotopic Mass: 251.06886176
• SMILES: N1CCCC1c1ccccc1C(F)(F)F.Cl
• Canonical SMILES: FC(c1ccccc1C1CCCN1)(F)F.Cl
• InChI: InChI=1S/C11H12F3N.ClH/c12-11(13,14)9-5-2-1-4-8(9)10-6-3-7-15-10;/h1-2,4-5,10,15H,3,6-7H2;1H
• InChIKey: APDMORWJFZBMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethyl)phenyl]pyrrolidine hydrochloride
• IUPAC Traditional name: 2-[2-(trifluoromethyl)phenyl]pyrrolidine hydrochloride
• Synonyms: 2-[2-(Trifluoromethyl)phenyl]pyrrolidine hydrochloride

Database IDs

• MDL Number: MFCD03840006
• PubChem SID: 162087439
• PubChem CID: 17998803

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.35793
• LogD (pH = 7.4): 0.06069061
• Log P: 2.8750076
• Molar Refractivity: 52.4909 cm^3
• Polarizability: 19.521784 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant