2-propyl-2-(trifluoromethyl)pyrrolidine

• ChemBase ID: 239490
• Molecular Formular: C8H14F3N
• Molecular Mass: 181.1986696
• Monoisotopic Mass: 181.10783411
• SMILES: C(C1(NCCC1)CCC)(F)(F)F
• Canonical SMILES: CCCC1(CCCN1)C(F)(F)F
• InChI: InChI=1S/C8H14F3N/c1-2-4-7(8(9,10)11)5-3-6-12-7/h12H,2-6H2,1H3
• InChIKey: RWIVKAOGZXMNOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-2-(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: 2-propyl-2-(trifluoromethyl)pyrrolidine
• Synonyms: 2-propyl-2-(trifluoromethyl)pyrrolidine

Database IDs

• MDL Number: MFCD21781768
• PubChem SID: 164295400
• PubChem CID: 66465661

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3612866
• LogD (pH = 7.4): 2.4139266
• Log P: 2.47545
• Molar Refractivity: 41.1179 cm^3
• Polarizability: 15.575841 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.646

Product Information

• Purity: 95%