1-benzyl-3,3-bis(trifluoromethyl)pyrrolidine

• ChemBase ID: 276628
• Molecular Formular: C13H13F6N
• Molecular Mass: 297.2394392
• Monoisotopic Mass: 297.09521874
• SMILES: C1(C(F)(F)F)(C(F)(F)F)CN(CC1)Cc1ccccc1
• Canonical SMILES: FC(C1(CCN(C1)Cc1ccccc1)C(F)(F)F)(F)F
• InChI: InChI=1S/C13H13F6N/c14-12(15,16)11(13(17,18)19)6-7-20(9-11)8-10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: FZGPQHRSIOFWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,3-bis(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: 1-benzyl-3,3-bis(trifluoromethyl)pyrrolidine
• Synonyms: 1-benzyl-3,3-bis(trifluoromethyl)pyrrolidine

Database IDs

• MDL Number: MFCD19382249
• PubChem SID: 164332538
• PubChem CID: 54594275

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.204297
• LogD (pH = 7.4): 3.6218448
• Log P: 3.7922678
• Molar Refractivity: 62.8764 cm^3
• Polarizability: 22.812603 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.496

Product Information

• Purity: 95%