methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate

• ChemBase ID: 237278
• Molecular Formular: C14H16F3NO2
• Molecular Mass: 287.2775496
• Monoisotopic Mass: 287.11331342
• SMILES: C1(C(F)(F)F)(C(=O)OC)CN(CC1)Cc1ccccc1
• Canonical SMILES: COC(=O)C1(CCN(C1)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO2/c1-20-12(19)13(14(15,16)17)7-8-18(10-13)9-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: JOBKOZLEEYGNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate
• Synonyms: methyl 1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD22369924
• PubChem SID: 164293188
• PubChem CID: 58884968

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3478724
• LogD (pH = 7.4): 2.1055388
• Log P: 2.7654276
• Molar Refractivity: 68.4302 cm^3
• Polarizability: 25.904493 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.801

Product Information

• Purity: 95%