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

C10H10BrF3N2O2S — CID 177304035

IUPAC5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(Br)cc(C(F)(F)F)c1NC1CS(=O)(=O)C1
InChIInChI=1S/C10H10BrF3N2O2S/c11-5-1-7(10(12,13)14)9(8(15)2-5)16-6-3-19(17,18)4-6/h1-2,6,16H,3-4,15H2
InChIKeyRICBYRDRZQZKOM-UHFFFAOYSA-N
MW359.17 g/mol
LogP2.26
Rot. Bonds2

About 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine

5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 177304035) has the molecular formula C10H10BrF3N2O2S and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine
PubChem CID177304035
Molecular FormulaC10H10BrF3N2O2S
Molecular Weight359.17 g/mol
Exact Mass357.96
IUPAC Name5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(Br)cc(C(F)(F)F)c1NC1CS(=O)(=O)C1
InChIInChI=1S/C10H10BrF3N2O2S/c11-5-1-7(10(12,13)14)9(8(15)2-5)16-6-3-19(17,18)4-6/h1-2,6,16H,3-4,15H2
InChIKeyRICBYRDRZQZKOM-UHFFFAOYSA-N
XLogP2.26
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine (CID 177304035) is 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(Br)cc(C(F)(F)F)c1NC1CS(=O)(=O)C1.
What is the InChIKey of 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is RICBYRDRZQZKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O2S/c11-5-1-7(10(12,13)14)9(8(15)2-5)16-6-3-19(17,18)4-6/h1-2,6,16H,3-4,15H2.
What are the key properties of 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine?
5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 359.17 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-(1,1-dioxothietan-3-yl)-3-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 177304035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).