1,1,1-trifluoro-3-(pyrrolidin-1-yl)propan-2-ol

• ChemBase ID: 273470
• Molecular Formular: C7H12F3NO
• Molecular Mass: 183.1714896
• Monoisotopic Mass: 183.08709867
• SMILES: C(C(CN1CCCC1)O)(F)(F)F
• Canonical SMILES: OC(C(F)(F)F)CN1CCCC1
• InChI: InChI=1S/C7H12F3NO/c8-7(9,10)6(12)5-11-3-1-2-4-11/h6,12H,1-5H2
• InChIKey: NFDYPZXRSNWUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(pyrrolidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-(pyrrolidin-1-yl)propan-2-ol
• Synonyms: 1,1,1-trifluoro-3-(pyrrolidin-1-yl)propan-2-ol

Database IDs

• MDL Number: MFCD00466829
• PubChem SID: 164329380
• PubChem CID: 558507

CALCULATED PROPERTIES

• Acid pKa: 11.064145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6338631
• LogD (pH = 7.4): 0.13599306
• Log P: 0.9207282
• Molar Refractivity: 38.9417 cm^3
• Polarizability: 14.512131 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%