N-[2-bromo-4-(trifluoromethoxy)phenyl]formamide

• ChemBase ID: 99733
• Molecular Formular: C8H5BrF3NO2
• Molecular Mass: 284.0300096
• Monoisotopic Mass: 282.94557507
• SMILES: N(c1c(cc(cc1)OC(F)(F)F)Br)C=O
• Canonical SMILES: O=CNc1ccc(cc1Br)OC(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO2/c9-6-3-5(15-8(10,11)12)1-2-7(6)13-4-14/h1-4H,(H,13,14)
• InChIKey: SPMBDIDHPBXCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-bromo-4-(trifluoromethoxy)phenyl]formamide
• IUPAC Traditional name: N-[2-bromo-4-(trifluoromethoxy)phenyl]formamide
• Synonyms: N-[2-Bromo-4-(trifluoromethoxy)phenyl]formamide; N-Formyl 2-bromo-4-(trifluoromethoxy)aniline 98%

Database IDs

• MDL Number: MFCD09475870
• PubChem SID: 162085984
• PubChem CID: 26986073

CALCULATED PROPERTIES

• Acid pKa: 13.963894
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3621216
• LogD (pH = 7.4): 3.3621216
• Log P: 3.3621216
• Molar Refractivity: 47.1236 cm^3
• Polarizability: 18.6376 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant