3-methoxy-3-(trifluoromethyl)pyrrolidine

• ChemBase ID: 282788
• Molecular Formular: C6H10F3NO
• Molecular Mass: 169.1449096
• Monoisotopic Mass: 169.07144861
• SMILES: C(C1(CCNC1)OC)(F)(F)F
• Canonical SMILES: COC1(CNCC1)C(F)(F)F
• InChI: InChI=1S/C6H10F3NO/c1-11-5(6(7,8)9)2-3-10-4-5/h10H,2-4H2,1H3
• InChIKey: KZMBLHMFRVHVQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-3-(trifluoromethyl)pyrrolidine
• IUPAC Traditional name: 3-methoxy-3-(trifluoromethyl)pyrrolidine
• Synonyms: 3-methoxy-3-(trifluoromethyl)pyrrolidine

Database IDs

• MDL Number: MFCD20441670
• PubChem SID: 180668319
• PubChem CID: 54595516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5815039
• LogD (pH = 7.4): -1.4648755
• Log P: 0.58721286
• Molar Refractivity: 33.6432 cm^3
• Polarizability: 12.799492 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.874

Product Information

• Purity: 95%