7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C8H4BrF3N2O2S — CID 16663867

IUPAC7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C(F)(F)F)Nc2ccc(Br)cc21
InChIInChI=1S/C8H4BrF3N2O2S/c9-4-1-2-5-6(3-4)17(15,16)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
InChIKeyFAMIHXPTIDOGST-UHFFFAOYSA-N
MW329.10 g/mol
LogP2.52
Rot. Bonds

About 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 16663867) has the molecular formula C8H4BrF3N2O2S and a molecular weight of 329.10 g/mol. Its IUPAC name is 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID16663867
Molecular FormulaC8H4BrF3N2O2S
Molecular Weight329.10 g/mol
Exact Mass327.91
IUPAC Name7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(C(F)(F)F)Nc2ccc(Br)cc21
InChIInChI=1S/C8H4BrF3N2O2S/c9-4-1-2-5-6(3-4)17(15,16)14-7(13-5)8(10,11)12/h1-3H,(H,13,14)
InChIKeyFAMIHXPTIDOGST-UHFFFAOYSA-N
XLogP2.52
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 16663867) is 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(C(F)(F)F)Nc2ccc(Br)cc21.
What is the InChIKey of 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is FAMIHXPTIDOGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3N2O2S/c9-4-1-2-5-6(3-4)17(15,16)14-7(13-5)8(10,11)12/h1-3H,(H,13,14).
What are the key properties of 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 329.10 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 16663867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).