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

• ChemBase ID: 94860
• Molecular Formular: C7H6BrF3N2O
• Molecular Mass: 271.0345496
• Monoisotopic Mass: 269.96155948
• SMILES: Nc1cc(c(cc1N)Br)OC(F)(F)F
• Canonical SMILES: Brc1cc(N)c(cc1OC(F)(F)F)N
• InChI: InChI=1S/C7H6BrF3N2O/c8-3-1-4(12)5(13)2-6(3)14-7(9,10)11/h1-2H,12-13H2
• InChIKey: KGYPCBHVYVIFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-5-(trifluoromethoxy)benzene-1,2-diamine
• Synonyms: 4-Bromo-5-(trifluoromethoxy)phenylene-1,2-diamine; 4,5-Diamino-2-(trifluoromethoxy)bromobenzene; 4-Bromo-5-(trifluoromethoxy)benzene-1,2-diamine 97%

Database IDs

• MDL Number: MFCD07777124
• PubChem SID: 162081514
• PubChem CID: 26985379

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5117612
• LogD (pH = 7.4): 2.515214
• Log P: 2.515258
• Molar Refractivity: 46.1519 cm^3
• Polarizability: 17.836607 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C

Safety Information

• Storage Warning: Irritant