3-[3-(trifluoromethyl)phenyl]pyrrolidine

• ChemBase ID: 50308
• Molecular Formular: C11H12F3N
• Molecular Mass: 215.2148896
• Monoisotopic Mass: 215.09218405
• SMILES: C(c1cc(C2CNCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)C1CNCC1)(F)F
• InChI: InChI=1S/C11H12F3N/c12-11(13,14)10-3-1-2-8(6-10)9-4-5-15-7-9/h1-3,6,9,15H,4-5,7H2
• InChIKey: DUYDZGBSZJZIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(trifluoromethyl)phenyl]pyrrolidine
• IUPAC Traditional name: 3-[3-(trifluoromethyl)phenyl]pyrrolidine
• Synonyms: 3-[3-(Trifluoromethyl)phenyl]pyrrolidine

Database IDs

• MDL Number: MFCD09608132
• PubChem SID: 162055071
• PubChem CID: 10822557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6495677
• LogD (pH = 7.4): -0.46671537
• Log P: 2.5895443
• Molar Refractivity: 52.7747 cm^3
• Polarizability: 19.453093 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false