5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole

C8H9BrF3N3S — CID 107306114

IUPAC5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCCC2CBr)n1
InChIInChI=1S/C8H9BrF3N3S/c9-4-5-2-1-3-15(5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2
InChIKeyURQXLSGLLODBCS-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.92
Rot. Bonds2

About 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole

5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107306114) has the molecular formula C8H9BrF3N3S and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107306114
Molecular FormulaC8H9BrF3N3S
Molecular Weight316.15 g/mol
Exact Mass314.97
IUPAC Name5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCCC2CBr)n1
InChIInChI=1S/C8H9BrF3N3S/c9-4-5-2-1-3-15(5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2
InChIKeyURQXLSGLLODBCS-UHFFFAOYSA-N
XLogP2.92
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107306114) is 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCCC2CBr)n1.
What is the InChIKey of 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is URQXLSGLLODBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3S/c9-4-5-2-1-3-15(5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2.
What are the key properties of 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 316.15 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107306114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).