tert-butyl N-[1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethyl]carbamate

• ChemBase ID: 806850
• Molecular Formular: C12H14BrF3N2O2
• Molecular Mass: 355.1509696
• Monoisotopic Mass: 354.01907436
• SMILES: C(C(F)(F)F)(NC(=O)OC(C)(C)C)c1cncc(c1)Br
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(F)(F)F)c1cncc(c1)Br
• InChI: InChI=1S/C12H14BrF3N2O2/c1-11(2,3)20-10(19)18-9(12(14,15)16)7-4-8(13)6-17-5-7/h4-6,9H,1-3H3,(H,18,19)
• InChIKey: XNJSAXRWDQPUFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[1-(5-bromopyridin-3-yl)-2,2,2-trifluoroethyl]carbamate
• Synonyms: N-BOC-1-(5-BROMO-PYRIDIN-3-YL)-2,2,2-TRIFLUORO-ETHYLAMINE

CALCULATED PROPERTIES

• Acid pKa: 9.583181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.155645
• LogD (pH = 7.4): 3.1545231
• Log P: 3.1570551
• Molar Refractivity: 69.9906 cm^3
• Polarizability: 26.723648 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%