3-(trifluoromethyl)pyrrolidin-3-ol

• ChemBase ID: 282120
• Molecular Formular: C5H8F3NO
• Molecular Mass: 155.1183296
• Monoisotopic Mass: 155.05579854
• SMILES: C(C1(CCNC1)O)(F)(F)F
• Canonical SMILES: OC1(CNCC1)C(F)(F)F
• InChI: InChI=1S/C5H8F3NO/c6-5(7,8)4(10)1-2-9-3-4/h9-10H,1-3H2
• InChIKey: PLQLGPQFZLVKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990771
• PubChem SID: 180667651
• PubChem CID: 50990624

CALCULATED PROPERTIES

• Acid pKa: 9.18221
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.2297843
• LogD (pH = 7.4): -2.1432188
• Log P: -0.46944955
• Molar Refractivity: 28.892 cm^3
• Polarizability: 10.979555 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.116

Product Information

• Purity: 95%