2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate

C9H4Cl2F3N3O2S — CID 65173263

IUPAC2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate
SMILESO=C(Nc1c(Cl)cc(Cl)c2nsnc12)OCC(F)(F)F
InChIInChI=1S/C9H4Cl2F3N3O2S/c10-3-1-4(11)6-7(17-20-16-6)5(3)15-8(18)19-2-9(12,13)14/h1H,2H2,(H,15,18)
InChIKeyOWBJGRXWMKWLND-UHFFFAOYSA-N
MW346.12 g/mol
LogP4.11
Rot. Bonds2

About 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate

2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate (PubChem CID 65173263) has the molecular formula C9H4Cl2F3N3O2S and a molecular weight of 346.12 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate
PubChem CID65173263
Molecular FormulaC9H4Cl2F3N3O2S
Molecular Weight346.12 g/mol
Exact Mass344.94
IUPAC Name2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate
SMILESO=C(Nc1c(Cl)cc(Cl)c2nsnc12)OCC(F)(F)F
InChIInChI=1S/C9H4Cl2F3N3O2S/c10-3-1-4(11)6-7(17-20-16-6)5(3)15-8(18)19-2-9(12,13)14/h1H,2H2,(H,15,18)
InChIKeyOWBJGRXWMKWLND-UHFFFAOYSA-N
XLogP4.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide
CID 9203833
N-(5-chloro-2,1,3-benzothiadiazol-4-yl)-2,2,3,3,3-pentafluoropropanamide
CID 108095278
ethyl N-(7-chloro-5-fluoro-1-methylbenzotriazol-4-yl)carbamate
CID 10880260
N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)-2,2,2-trifluoroacetamide
CID 64592845
2,2,2-trifluoroethyl N-(5-chloro-2,1,3-benzothiadiazol-4-yl)carbamate
CID 65451748
5,7-dichloro-N-(2,2,2-trifluoroethyl)-2,1,3-benzothiadiazol-4-amine
CID 65473693
3-[(5,7-Dichloro-2,1,3-benzothiadiazol-4-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 65473888
5,7-dichloro-N-(2,2-difluoroethyl)-2,1,3-benzothiadiazol-4-amine
CID 65475053
5,7-dichloro-N-[3-(2,2,2-trifluoroethoxy)propyl]-2,1,3-benzothiadiazol-4-amine
CID 65475055
5,7-dichloro-N-(3,3,3-trifluoropropyl)-2,1,3-benzothiadiazol-4-amine
CID 65475255
5,7-dichloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65475630
2-[(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 65476226

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate (CID 65173263) is 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate is O=C(Nc1c(Cl)cc(Cl)c2nsnc12)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate?
The InChIKey is OWBJGRXWMKWLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3N3O2S/c10-3-1-4(11)6-7(17-20-16-6)5(3)15-8(18)19-2-9(12,13)14/h1H,2H2,(H,15,18).
What are the key properties of 2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate?
2,2,2-trifluoroethyl N-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate has a molecular weight of 346.12 g/mol, XLogP of 4.11, 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-(5,7-dichloro-2,1,3-benzothiadiazol-4-yl)carbamate is sourced from PubChem (CID 65173263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).