4-[(trifluoromethyl)sulfanyl]benzene-1,2-diamine dihydrochloride

• ChemBase ID: 290082
• Molecular Formular: C7H9Cl2F3N2S
• Molecular Mass: 281.1259696
• Monoisotopic Mass: 279.98155932
• SMILES: Nc1ccc(SC(F)(F)F)cc1N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1N)SC(F)(F)F.Cl.Cl
• InChI: InChI=1S/C7H7F3N2S.2ClH/c8-7(9,10)13-4-1-2-5(11)6(12)3-4;;/h1-3H,11-12H2;2*1H
• InChIKey: YPVPAPUNFXTHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(trifluoromethyl)sulfanyl]benzene-1,2-diamine dihydrochloride
• IUPAC Traditional name: 4-[(trifluoromethyl)sulfanyl]benzene-1,2-diamine dihydrochloride
• Synonyms: 4-((Trifluoromethyl)thio)benzene-1,2-diamine dihydrochloride

Database IDs

• CAS Number: 1313012-28-0
• PubChem SID: 180675613
• PubChem CID: 67249072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2808304
• LogD (pH = 7.4): 2.2840786
• Log P: 2.28412
• Molar Refractivity: 48.4443 cm^3
• Polarizability: 16.887976 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%