5-bromo-3-(trifluoromethoxy)benzene-1,2-diamine

• ChemBase ID: 100192
• Molecular Formular: C7H6BrF3N2O
• Molecular Mass: 271.0345496
• Monoisotopic Mass: 269.96155948
• SMILES: Nc1c(c(cc(c1)Br)OC(F)(F)F)N
• Canonical SMILES: Brc1cc(OC(F)(F)F)c(c(c1)N)N
• InChI: InChI=1S/C7H6BrF3N2O/c8-3-1-4(12)6(13)5(2-3)14-7(9,10)11/h1-2H,12-13H2
• InChIKey: RYEPQWQPPUMGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(trifluoromethoxy)benzene-1,2-diamine
• IUPAC Traditional name: 5-bromo-3-(trifluoromethoxy)benzene-1,2-diamine
• Synonyms: 5-Bromo-3-(trifluoromethoxy)phenylene-1,2-diamine; 5-Bromo-3-(trifluoromethoxy)benzene-1,2-diamine 97%

Database IDs

• PubChem SID: 162105334
• PubChem CID: 51342059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.513809
• LogD (pH = 7.4): 2.51524
• Log P: 2.515258
• Molar Refractivity: 46.1519 cm^3
• Polarizability: 17.83225 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant