5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole

C6H5BrF4N2OS — CID 103476978

IUPAC5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
SMILESFC(F)C(F)(F)COCc1nsc(Br)n1
InChIInChI=1S/C6H5BrF4N2OS/c7-5-12-3(13-15-5)1-14-2-6(10,11)4(8)9/h4H,1-2H2
InChIKeyLUZUBCKCNZRKJY-UHFFFAOYSA-N
MW309.08 g/mol
LogP2.72
Rot. Bonds5

About 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole

5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole (PubChem CID 103476978) has the molecular formula C6H5BrF4N2OS and a molecular weight of 309.08 g/mol. Its IUPAC name is 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
PubChem CID103476978
Molecular FormulaC6H5BrF4N2OS
Molecular Weight309.08 g/mol
Exact Mass307.92
IUPAC Name5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
SMILESFC(F)C(F)(F)COCc1nsc(Br)n1
InChIInChI=1S/C6H5BrF4N2OS/c7-5-12-3(13-15-5)1-14-2-6(10,11)4(8)9/h4H,1-2H2
InChIKeyLUZUBCKCNZRKJY-UHFFFAOYSA-N
XLogP2.72
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.08
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151209
5-Bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151210
3-(2,2,2-Trifluoroethoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103473439
3-(2,2,3,3-Tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
CID 103473440
5-Chloro-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
CID 103476976
5-Chloro-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476977
5-Bromo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476979
5-Iodo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
CID 103476980
5-Iodo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476981
5-Bromo-3-(methoxymethyl)-1,2,4-thiadiazole
CID 83884227
5-Bromo-3-(ethoxymethyl)-1,2,4-thiadiazole
CID 83891011
5-Bromo-3-(propan-2-yloxymethyl)-1,2,4-thiadiazole
CID 83897484

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole (CID 103476978) is 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole is FC(F)C(F)(F)COCc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole?
The InChIKey is LUZUBCKCNZRKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF4N2OS/c7-5-12-3(13-15-5)1-14-2-6(10,11)4(8)9/h4H,1-2H2.
What are the key properties of 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole?
5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole has a molecular weight of 309.08 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 103476978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).