7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine

C9H8ClFN2S — CID 23104234

IUPAC7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine
SMILESFCCN1C=NSc2cc(Cl)ccc21
InChIInChI=1S/C9H8ClFN2S/c10-7-1-2-8-9(5-7)14-12-6-13(8)4-3-11/h1-2,5-6H,3-4H2
InChIKeyIDBNVRORIJXXFG-UHFFFAOYSA-N
MW230.70 g/mol
LogP3.16
Rot. Bonds2

About 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine

7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine (PubChem CID 23104234) has the molecular formula C9H8ClFN2S and a molecular weight of 230.70 g/mol. Its IUPAC name is 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine.

Molecular Properties

Compound Name7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine
PubChem CID23104234
Molecular FormulaC9H8ClFN2S
Molecular Weight230.70 g/mol
Exact Mass230.01
IUPAC Name7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine
SMILESFCCN1C=NSc2cc(Cl)ccc21
InChIInChI=1S/C9H8ClFN2S/c10-7-1-2-8-9(5-7)14-12-6-13(8)4-3-11/h1-2,5-6H,3-4H2
InChIKeyIDBNVRORIJXXFG-UHFFFAOYSA-N
XLogP3.16
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine?
The IUPAC name of 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine (CID 23104234) is 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine.
What is the SMILES notation for 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine?
The canonical SMILES for 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine is FCCN1C=NSc2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine?
The InChIKey is IDBNVRORIJXXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN2S/c10-7-1-2-8-9(5-7)14-12-6-13(8)4-3-11/h1-2,5-6H,3-4H2.
What are the key properties of 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine?
7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine has a molecular weight of 230.70 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(2-fluoroethyl)-1,2,4-benzothiadiazine is sourced from PubChem (CID 23104234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).