2,2,2-trifluoroethyl N-{3-[(dimethylamino)methyl]phenyl}carbamate hydrochloride

• ChemBase ID: 275316
• Molecular Formular: C12H16ClF3N2O2
• Molecular Mass: 312.7158496
• Monoisotopic Mass: 312.0852401
• SMILES: C(COC(=O)Nc1cc(CN(C)C)ccc1)(F)(F)F.Cl
• Canonical SMILES: CN(Cc1cccc(c1)NC(=O)OCC(F)(F)F)C.Cl
• InChI: InChI=1S/C12H15F3N2O2.ClH/c1-17(2)7-9-4-3-5-10(6-9)16-11(18)19-8-12(13,14)15;/h3-6H,7-8H2,1-2H3,(H,16,18);1H
• InChIKey: ZEHXNLLCQXFGTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917325
• PubChem SID: 164331226
• PubChem CID: 53616782

CALCULATED PROPERTIES

• Acid pKa: 12.9833765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31811994
• LogD (pH = 7.4): 1.3786349
• Log P: 2.7267404
• Molar Refractivity: 66.5374 cm^3
• Polarizability: 24.136147 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 2.238

Product Information

• Purity: 95%