2-bromo-6-iodo-4-(trifluoromethyl)aniline

• ChemBase ID: 100739
• Molecular Formular: C7H4BrF3IN
• Molecular Mass: 365.9170396
• Monoisotopic Mass: 364.85239379
• SMILES: Nc1c(cc(cc1I)C(F)(F)F)Br
• Canonical SMILES: Brc1cc(cc(c1N)I)C(F)(F)F
• InChI: InChI=1S/C7H4BrF3IN/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,13H2
• InChIKey: FBHITPHKKSCFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-iodo-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-6-iodo-4-(trifluoromethyl)aniline
• Synonyms: 2-Bromo-6-iodo-4-(trifluoromethyl)aniline; 4-Amino-3-bromo-5-iodobenzotrifluoride

Database IDs

• MDL Number: MFCD08458149
• PubChem SID: 162087463
• PubChem CID: 26986264

CALCULATED PROPERTIES

• Acid pKa: 19.239065
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7197998
• LogD (pH = 7.4): 3.7198646
• Log P: 3.7198656
• Molar Refractivity: 57.7174 cm^3
• Polarizability: 21.479292 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold/Light Sensitive