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

C8H9BrF3N3S — CID 114450318

IUPAC2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCC2CBr)s1
InChIInChI=1S/C8H9BrF3N3S/c9-4-5-2-1-3-15(5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2
InChIKeyJHCRZKOBICLUQX-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.92
Rot. Bonds2

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

2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 114450318) has the molecular formula C8H9BrF3N3S and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID114450318
Molecular FormulaC8H9BrF3N3S
Molecular Weight316.15 g/mol
Exact Mass314.97
IUPAC Name2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCC2CBr)s1
InChIInChI=1S/C8H9BrF3N3S/c9-4-5-2-1-3-15(5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2
InChIKeyJHCRZKOBICLUQX-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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Related Compounds

2-[2-(bromomethyl)piperidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 114450324
[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]methanamine
CID 114449985
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-ol
CID 162534553
N-methyl-2-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-2-yl]ethanamine
CID 114449920
[3-methyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-yl]methanol
CID 102786812
N-methyl-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholin-3-yl]methanamine
CID 114450234
2-[2-(bromomethyl)pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine
CID 80668053
1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carbaldehyde
CID 114450239
6-(bromomethyl)-2,2-dimethyl-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]morpholine
CID 114781006
2-(3-ethylpyrrolidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133493215
2-tert-butyl-5-(2-methylpiperidin-1-yl)-1,3,4-thiadiazole
CID 133381910
5-[2-(bromomethyl)piperidin-1-yl]-3-tert-butyl-1,2,4-thiadiazole
CID 80676484

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 114450318) is 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCCC2CBr)s1.
What is the InChIKey of 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is JHCRZKOBICLUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3S/c9-4-5-2-1-3-15(5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2.
What are the key properties of 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-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 2-[2-(bromomethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 114450318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).