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

• ChemBase ID: 95124
• Molecular Formular: C7H6BrF3N2
• Molecular Mass: 255.0351496
• Monoisotopic Mass: 253.96664486
• SMILES: FC(c1c(c(cc(c1)Br)N)N)(F)F
• Canonical SMILES: Brc1cc(N)c(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C7H6BrF3N2/c8-3-1-4(7(9,10)11)6(13)5(12)2-3/h1-2H,12-13H2
• InChIKey: PVHRHJXBSIOEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 157026-19-2
• MDL Number: MFCD08741393
• PubChem SID: 162081774
• PubChem CID: 10515152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9615269
• LogD (pH = 7.4): 1.9619892
• Log P: 1.961995
• Molar Refractivity: 49.0553 cm^3
• Polarizability: 17.014397 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive