1-[4-(trifluoromethyl)phenyl]pyrrolidine

• ChemBase ID: 66158
• Molecular Formular: C11H12F3N
• Molecular Mass: 215.2148896
• Monoisotopic Mass: 215.09218405
• SMILES: N1(CCCC1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)N1CCCC1)(F)F
• InChI: InChI=1S/C11H12F3N/c12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h3-6H,1-2,7-8H2
• InChIKey: XAIOGMOTJLWPAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]pyrrolidine
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]pyrrolidine
• Synonyms: 1-(4-Trifluoromethylphenyl)pyrrolidine

Database IDs

• CAS Number: 113845-68-4
• MDL Number: MFCD16140176
• PubChem SID: 162031897
• PubChem CID: 11031229

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3172019
• LogD (pH = 7.4): 3.3643007
• Log P: 3.3649356
• Molar Refractivity: 54.0013 cm^3
• Polarizability: 19.17168 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%