2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate

C9H5ClF3N3O2S — CID 65451748

IUPAC2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate
SMILESO=C(Nc1c(Cl)ccc2nsnc12)OCC(F)(F)F
InChIInChI=1S/C9H5ClF3N3O2S/c10-4-1-2-5-7(16-19-15-5)6(4)14-8(17)18-3-9(11,12)13/h1-2H,3H2,(H,14,17)
InChIKeyNWVCYZCMZHJYGB-UHFFFAOYSA-N
MW311.67 g/mol
LogP3.46
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate

2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate (PubChem CID 65451748) has the molecular formula C9H5ClF3N3O2S and a molecular weight of 311.67 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate
PubChem CID65451748
Molecular FormulaC9H5ClF3N3O2S
Molecular Weight311.67 g/mol
Exact Mass310.97
IUPAC Name2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate
SMILESO=C(Nc1c(Cl)ccc2nsnc12)OCC(F)(F)F
InChIInChI=1S/C9H5ClF3N3O2S/c10-4-1-2-5-7(16-19-15-5)6(4)14-8(17)18-3-9(11,12)13/h1-2H,3H2,(H,14,17)
InChIKeyNWVCYZCMZHJYGB-UHFFFAOYSA-N
XLogP3.46
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.67
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate (CID 65451748) is 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate is O=C(Nc1c(Cl)ccc2nsnc12)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate?
The InChIKey is NWVCYZCMZHJYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3O2S/c10-4-1-2-5-7(16-19-15-5)6(4)14-8(17)18-3-9(11,12)13/h1-2H,3H2,(H,14,17).
What are the key properties of 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate?
2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate has a molecular weight of 311.67 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate is sourced from PubChem (CID 65451748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).