1-methyl-3-(trifluoromethyl)pyrrolidin-3-ol

• ChemBase ID: 282887
• Molecular Formular: C6H10F3NO
• Molecular Mass: 169.1449096
• Monoisotopic Mass: 169.07144861
• SMILES: C1(C(F)(F)F)(CN(CC1)C)O
• Canonical SMILES: CN1CCC(C1)(O)C(F)(F)F
• InChI: InChI=1S/C6H10F3NO/c1-10-3-2-5(11,4-10)6(7,8)9/h11H,2-4H2,1H3
• InChIKey: DWXYMNWUJUTGNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)pyrrolidin-3-ol
• Synonyms: 1-methyl-3-(trifluoromethyl)pyrrolidin-3-ol

Database IDs

• MDL Number: MFCD17264385
• PubChem SID: 180668418
• PubChem CID: 59504971

CALCULATED PROPERTIES

• Acid pKa: 10.863757
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8723301
• LogD (pH = 7.4): -0.16432683
• Log P: 0.32713428
• Molar Refractivity: 34.1867 cm^3
• Polarizability: 12.738542 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.661

Product Information

• Purity: 95%