2,2,2-trifluoroethyl N-{[2-(dimethylamino)pyridin-3-yl]methyl}carbamate

• ChemBase ID: 262377
• Molecular Formular: C11H14F3N3O2
• Molecular Mass: 277.2429696
• Monoisotopic Mass: 277.10381136
• SMILES: c1(c(CNC(=O)OCC(F)(F)F)cccn1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C11H14F3N3O2/c1-17(2)9-8(4-3-5-15-9)6-16-10(18)19-7-11(12,13)14/h3-5H,6-7H2,1-2H3,(H,16,18)
• InChIKey: KAEVSFPPDWSINV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-{[2-(dimethylamino)pyridin-3-yl]methyl}carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-{[2-(dimethylamino)pyridin-3-yl]methyl}carbamate
• Synonyms: 2,2,2-trifluoroethyl N-{[2-(dimethylamino)pyridin-3-yl]methyl}carbamate

Database IDs

• MDL Number: MFCD13614607
• PubChem SID: 164318287
• PubChem CID: 45835142

CALCULATED PROPERTIES

• Acid pKa: 11.4371605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2314842
• LogD (pH = 7.4): 1.9485933
• Log P: 1.9770772
• Molar Refractivity: 63.6341 cm^3
• Polarizability: 23.004957 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.62

Product Information

• Purity: 95%