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

C7H6BrF3N2S — CID 22076197

IUPAC3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine
SMILESNc1cc(SC(F)(F)F)cc(Br)c1N
InChIInChI=1S/C7H6BrF3N2S/c8-4-1-3(14-7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKeyVSJLPYGIAJEIHJ-UHFFFAOYSA-N
MW287.10 g/mol
LogP3.23
Rot. Bonds1

About 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine

3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine (PubChem CID 22076197) has the molecular formula C7H6BrF3N2S and a molecular weight of 287.10 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine
PubChem CID22076197
Molecular FormulaC7H6BrF3N2S
Molecular Weight287.10 g/mol
Exact Mass285.94
IUPAC Name3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine
SMILESNc1cc(SC(F)(F)F)cc(Br)c1N
InChIInChI=1S/C7H6BrF3N2S/c8-4-1-3(14-7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
InChIKeyVSJLPYGIAJEIHJ-UHFFFAOYSA-N
XLogP3.23
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.10
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine?
The IUPAC name of 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine (CID 22076197) is 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine.
What is the SMILES notation for 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine?
The canonical SMILES for 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine is Nc1cc(SC(F)(F)F)cc(Br)c1N.
What is the InChIKey of 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine?
The InChIKey is VSJLPYGIAJEIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3N2S/c8-4-1-3(14-7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2.
What are the key properties of 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine?
3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine has a molecular weight of 287.10 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethylsulfanyl)benzene-1,2-diamine is sourced from PubChem (CID 22076197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).