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

• ChemBase ID: 97625
• Molecular Formular: C7H6BrF3N2O
• Molecular Mass: 271.0345496
• Monoisotopic Mass: 269.96155948
• SMILES: Nc1c(c(cc(c1)OC(F)(F)F)Br)N
• Canonical SMILES: Nc1cc(cc(c1N)Br)OC(F)(F)F
• InChI: InChI=1S/C7H6BrF3N2O/c8-4-1-3(14-7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
• InChIKey: NWUBWBRCEFGWHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00042191
• PubChem SID: 162084221
• PubChem CID: 53395646

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5136843
• LogD (pH = 7.4): 2.5152383
• Log P: 2.515258
• Molar Refractivity: 46.1519 cm^3
• Polarizability: 17.834652 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39.3-39.9°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive