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

• ChemBase ID: 282121
• Molecular Formular: C12H14F3NO
• Molecular Mass: 245.2408696
• Monoisotopic Mass: 245.10274873
• SMILES: C1(C(F)(F)F)(CN(CC1)Cc1ccccc1)O
• Canonical SMILES: OC1(CCN(C1)Cc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H14F3NO/c13-12(14,15)11(17)6-7-16(9-11)8-10-4-2-1-3-5-10/h1-5,17H,6-9H2
• InChIKey: YVSFZFJTNXEQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08447300
• PubChem SID: 180667652
• PubChem CID: 46941610

CALCULATED PROPERTIES

• Acid pKa: 10.864855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.25349274
• LogD (pH = 7.4): 1.4808733
• Log P: 2.0516074
• Molar Refractivity: 58.7993 cm^3
• Polarizability: 22.047949 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.399

Product Information

• Purity: 95%