5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole

C10H13BrF3N3OS — CID 107306153

IUPAC5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC(OCCBr)CC2)n1
InChIInChI=1S/C10H13BrF3N3OS/c11-3-6-18-7-1-4-17(5-2-7)9-15-8(16-19-9)10(12,13)14/h7H,1-6H2
InChIKeyLPESKNJCCXNRPZ-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.94
Rot. Bonds4

About 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole

5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (PubChem CID 107306153) has the molecular formula C10H13BrF3N3OS and a molecular weight of 360.20 g/mol. Its IUPAC name is 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
PubChem CID107306153
Molecular FormulaC10H13BrF3N3OS
Molecular Weight360.20 g/mol
Exact Mass358.99
IUPAC Name5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
SMILESFC(F)(F)c1nsc(N2CCC(OCCBr)CC2)n1
InChIInChI=1S/C10H13BrF3N3OS/c11-3-6-18-7-1-4-17(5-2-7)9-15-8(16-19-9)10(12,13)14/h7H,1-6H2
InChIKeyLPESKNJCCXNRPZ-UHFFFAOYSA-N
XLogP2.94
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-piperidin-4-yloxypropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107305356
3-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxypropan-1-amine
CID 107305431
1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-ol
CID 107305657
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyethanol
CID 107305726
5-(3-Bromopiperidin-1-yl)-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306124
4-Bromo-1-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidine
CID 107306131
N-(2-bromo-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306135
2-(Bromomethyl)-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306144
2-(Bromomethyl)-5-methyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306147
5-[4-(2-Chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306154
6-(Bromomethyl)-2,2-dimethyl-4-[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]morpholine
CID 107306197
2-[1-[3-(Trifluoromethyl)-1,2,4-thiadiazol-5-yl]piperidin-4-yl]oxyethanamine
CID 107306278

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The IUPAC name of 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole (CID 107306153) is 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is FC(F)(F)c1nsc(N2CCC(OCCBr)CC2)n1.
What is the InChIKey of 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
The InChIKey is LPESKNJCCXNRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3N3OS/c11-3-6-18-7-1-4-17(5-2-7)9-15-8(16-19-9)10(12,13)14/h7H,1-6H2.
What are the key properties of 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole?
5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole has a molecular weight of 360.20 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-bromoethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole is sourced from PubChem (CID 107306153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).