2-[4-(trifluoromethyl)phenyl]pyrrolidine

• ChemBase ID: 100371
• Molecular Formular: C11H12F3N
• Molecular Mass: 215.2148896
• Monoisotopic Mass: 215.09218405
• SMILES: N1CCCC1c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)C1CCCN1)(F)F
• InChI: InChI=1S/C11H12F3N/c12-11(13,14)9-5-3-8(4-6-9)10-2-1-7-15-10/h3-6,10,15H,1-2,7H2
• InChIKey: GSOGADJIIMVREB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]pyrrolidine
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]pyrrolidine
• Synonyms: 2-[4-(Trifluoromethyl)phenyl]pyrrolidine

Database IDs

• CAS Number: 298690-84-3
• MDL Number: MFCD01631837
• PubChem SID: 162086305
• PubChem CID: 3701153

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.36008608
• LogD (pH = 7.4): -0.0097782975
• Log P: 2.8750076
• Molar Refractivity: 52.4909 cm^3
• Polarizability: 19.521776 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant