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

• ChemBase ID: 246066
• Molecular Formular: C6H10F3NO
• Molecular Mass: 169.1449096
• Monoisotopic Mass: 169.07144861
• SMILES: C(C1CNC(C1)CO)(F)(F)F
• Canonical SMILES: OCC1NCC(C1)C(F)(F)F
• InChI: InChI=1S/C6H10F3NO/c7-6(8,9)4-1-5(3-11)10-2-4/h4-5,10-11H,1-3H2
• InChIKey: TYOZTYVVWHZEFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(trifluoromethyl)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [4-(trifluoromethyl)pyrrolidin-2-yl]methanol
• Synonyms: [4-(trifluoromethyl)pyrrolidin-2-yl]methanol

Database IDs

• MDL Number: MFCD23144210
• PubChem SID: 164301976
• PubChem CID: 71757869

CALCULATED PROPERTIES

• Acid pKa: 15.119526
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1453042
• LogD (pH = 7.4): -2.1096334
• Log P: 0.16516812
• Molar Refractivity: 33.4494 cm^3
• Polarizability: 12.737835 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.015

Product Information

• Purity: null%