3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide

C11H11F4N3O3S — CID 122244036

IUPAC3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide
SMILESCN1c2cc(F)c(NC(=O)CC(F)(F)F)cc2N(C)S1(=O)=O
InChIInChI=1S/C11H11F4N3O3S/c1-17-8-3-6(12)7(16-10(19)5-11(13,14)15)4-9(8)18(2)22(17,20)21/h3-4H,5H2,1-2H3,(H,16,19)
InChIKeyAKTJDVMNPRTTHL-UHFFFAOYSA-N
MW341.29 g/mol
LogP1.85
Rot. Bonds2

About 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide

3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide (PubChem CID 122244036) has the molecular formula C11H11F4N3O3S and a molecular weight of 341.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide
PubChem CID122244036
Molecular FormulaC11H11F4N3O3S
Molecular Weight341.29 g/mol
Exact Mass341.05
IUPAC Name3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide
SMILESCN1c2cc(F)c(NC(=O)CC(F)(F)F)cc2N(C)S1(=O)=O
InChIInChI=1S/C11H11F4N3O3S/c1-17-8-3-6(12)7(16-10(19)5-11(13,14)15)4-9(8)18(2)22(17,20)21/h3-4H,5H2,1-2H3,(H,16,19)
InChIKeyAKTJDVMNPRTTHL-UHFFFAOYSA-N
XLogP1.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide (CID 122244036) is 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide is CN1c2cc(F)c(NC(=O)CC(F)(F)F)cc2N(C)S1(=O)=O.
What is the InChIKey of 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide?
The InChIKey is AKTJDVMNPRTTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O3S/c1-17-8-3-6(12)7(16-10(19)5-11(13,14)15)4-9(8)18(2)22(17,20)21/h3-4H,5H2,1-2H3,(H,16,19).
What are the key properties of 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide?
3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide has a molecular weight of 341.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-(5-fluoro-1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-6-yl)propanamide is sourced from PubChem (CID 122244036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).