[5-(trifluoromethyl)pyrrolidin-2-yl]methanol

• ChemBase ID: 279552
• Molecular Formular: C6H10F3NO
• Molecular Mass: 169.1449096
• Monoisotopic Mass: 169.07144861
• SMILES: C(C1NC(CC1)CO)(F)(F)F
• Canonical SMILES: OCC1CCC(N1)C(F)(F)F
• InChI: InChI=1S/C6H10F3NO/c7-6(8,9)5-2-1-4(3-11)10-5/h4-5,10-11H,1-3H2
• InChIKey: UWDMCBJHCVCBFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(trifluoromethyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [5-(trifluoromethyl)pyrrolidin-2-yl]methanol
• Synonyms: [5-(trifluoromethyl)pyrrolidin-2-yl]methanol

Database IDs

• MDL Number: MFCD20441572
• PubChem SID: 164335462
• PubChem CID: 54595332

CALCULATED PROPERTIES

• Acid pKa: 15.119519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.11114563
• LogD (pH = 7.4): 0.58629334
• Log P: 0.59744734
• Molar Refractivity: 33.3172 cm^3
• Polarizability: 12.73819 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.385

Product Information

• Purity: 95%