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

C8H9BrF3N3S — CID 107306139

IUPAC5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC(CBr)C2)n1
InChIInChI=1S/C8H9BrF3N3S/c9-3-5-1-2-15(4-5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2
InChIKeyLPQSJTQINJRHJO-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.78
Rot. Bonds2

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

5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107306139) has the molecular formula C8H9BrF3N3S and a molecular weight of 316.15 g/mol. Its IUPAC name is 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107306139
Molecular FormulaC8H9BrF3N3S
Molecular Weight316.15 g/mol
Exact Mass314.97
IUPAC Name5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC(CBr)C2)n1
InChIInChI=1S/C8H9BrF3N3S/c9-3-5-1-2-15(4-5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2
InChIKeyLPQSJTQINJRHJO-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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

[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]pyrrolidin-3-yl]methanamine
CID 107305313
5-[2-(Bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306114
5-(3-Bromopyrrolidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306116
5-[4-(Bromomethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306117
N-(2-bromoethyl)-N-butyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306118
5-[3-(Bromomethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306126
N-(2-bromoethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306128
N-(3-bromopropyl)-N-propan-2-yl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306133
5-[3-(2-Bromoethyl)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306141
N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306143
N-(3-bromopropyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306164
N-(3-bromobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306178

Frequently Asked Questions

What is the IUPAC name of 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107306139) is 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCC(CBr)C2)n1.
What is the InChIKey of 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is LPQSJTQINJRHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3S/c9-3-5-1-2-15(4-5)7-13-6(14-16-7)8(10,11)12/h5H,1-4H2.
What are the key properties of 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 316.15 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(bromomethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107306139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).