2,2,2-trifluoroethyl N-[2-(pyrrolidin-1-yl)pyridin-3-yl]carbamate hydrochloride

• ChemBase ID: 273010
• Molecular Formular: C12H15ClF3N3O2
• Molecular Mass: 325.7146096
• Monoisotopic Mass: 325.08048908
• SMILES: c1(N2CCCC2)c(NC(=O)OCC(F)(F)F)cccn1.Cl
• Canonical SMILES: O=C(Nc1cccnc1N1CCCC1)OCC(F)(F)F.Cl
• InChI: InChI=1S/C12H14F3N3O2.ClH/c13-12(14,15)8-20-11(19)17-9-4-3-5-16-10(9)18-6-1-2-7-18;/h3-5H,1-2,6-8H2,(H,17,19);1H
• InChIKey: POKLJBMOJZCDRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(pyrrolidin-1-yl)pyridin-3-yl]carbamate hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(pyrrolidin-1-yl)pyridin-3-yl]carbamate hydrochloride
• Synonyms: 2,2,2-trifluoroethyl N-[2-(pyrrolidin-1-yl)pyridin-3-yl]carbamate hydrochloride

Database IDs

• MDL Number: MFCD18483242
• PubChem SID: 164328920
• PubChem CID: 53616788

CALCULATED PROPERTIES

• Acid pKa: 12.286762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2944536
• LogD (pH = 7.4): 2.6679697
• Log P: 2.67597
• Molar Refractivity: 68.1209 cm^3
• Polarizability: 24.10773 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 2.41

Product Information

• Purity: 95%