2-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrrolidine

• ChemBase ID: 237422
• Molecular Formular: C13H16F3N
• Molecular Mass: 243.2680496
• Monoisotopic Mass: 243.12348418
• SMILES: C1(C(F)(F)F)(c2c(c(ccc2)C)C)NCCC1
• Canonical SMILES: Cc1cccc(c1C)C1(CCCN1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N/c1-9-5-3-6-11(10(9)2)12(13(14,15)16)7-4-8-17-12/h3,5-6,17H,4,7-8H2,1-2H3
• InChIKey: DGJPPOVWQBQCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: 2-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrrolidine
• Synonyms: 2-(2,3-dimethylphenyl)-2-(trifluoromethyl)pyrrolidine

Database IDs

• MDL Number: MFCD22369949
• PubChem SID: 164293332
• PubChem CID: 71755930

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3794227
• LogD (pH = 7.4): 3.8902538
• Log P: 3.9028668
• Molar Refractivity: 61.9393 cm^3
• Polarizability: 23.030973 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45 - 47°C
• Hydrophobicity(logP): 3.725

Product Information

• Purity: 95%