2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate

• ChemBase ID: 262376
• Molecular Formular: C11H15F3N2O2S
• Molecular Mass: 296.3092096
• Monoisotopic Mass: 296.08063339
• SMILES: C(COC(=O)NCC(c1sccc1)N(C)C)(F)(F)F
• Canonical SMILES: O=C(OCC(F)(F)F)NCC(c1cccs1)N(C)C
• InChI: InChI=1S/C11H15F3N2O2S/c1-16(2)8(9-4-3-5-19-9)6-15-10(17)18-7-11(12,13)14/h3-5,8H,6-7H2,1-2H3,(H,15,17)
• InChIKey: YJKNLRWUWVTTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate
• Synonyms: 2,2,2-trifluoroethyl N-[2-(dimethylamino)-2-(thiophen-2-yl)ethyl]carbamate

Database IDs

• MDL Number: MFCD13195850
• PubChem SID: 164318286
• PubChem CID: 45792050

CALCULATED PROPERTIES

• Acid pKa: 11.876072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.020321887
• LogD (pH = 7.4): 1.7838693
• Log P: 2.4835413
• Molar Refractivity: 65.6281 cm^3
• Polarizability: 24.78941 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.323

Product Information

• Purity: 95%