2,2,2-trifluoroethyl N-(5-bromopyridin-2-yl)carbamate

• ChemBase ID: 281078
• Molecular Formular: C8H6BrF3N2O2
• Molecular Mass: 299.0446496
• Monoisotopic Mass: 297.9564741
• SMILES: N(C(=O)OCC(F)(F)F)c1ncc(Br)cc1
• Canonical SMILES: O=C(Nc1ccc(cn1)Br)OCC(F)(F)F
• InChI: InChI=1S/C8H6BrF3N2O2/c9-5-1-2-6(13-3-5)14-7(15)16-4-8(10,11)12/h1-3H,4H2,(H,13,14,15)
• InChIKey: DZVRSIIMXVMJNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoroethyl N-(5-bromopyridin-2-yl)carbamate
• IUPAC Traditional name: 2,2,2-trifluoroethyl N-(5-bromopyridin-2-yl)carbamate
• Synonyms: 2,2,2-trifluoroethyl 5-bromopyridin-2-ylcarbamate

Database IDs

• MDL Number: MFCD11099820
• PubChem SID: 180666609
• PubChem CID: 39871472

CALCULATED PROPERTIES

• Acid pKa: 12.893839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9307773
• LogD (pH = 7.4): 2.9308786
• Log P: 2.9308813
• Molar Refractivity: 53.7741 cm^3
• Polarizability: 19.669758 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.544

Product Information

• Purity: 95%