2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

C8H9BrF3N3S — CID 114450326

IUPAC2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCC(Br)C2)s1
InChIInChI=1S/C8H9BrF3N3S/c9-5-2-1-3-15(4-5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2
InChIKeyQBNBGDLYGQBRAO-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.92
Rot. Bonds1

About 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole

2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 114450326) has the molecular formula C8H9BrF3N3S and a molecular weight of 316.15 g/mol. Its IUPAC name is 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID114450326
Molecular FormulaC8H9BrF3N3S
Molecular Weight316.15 g/mol
Exact Mass314.97
IUPAC Name2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)c1nnc(N2CCCC(Br)C2)s1
InChIInChI=1S/C8H9BrF3N3S/c9-5-2-1-3-15(4-5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2
InChIKeyQBNBGDLYGQBRAO-UHFFFAOYSA-N
XLogP2.92
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 114450326) is 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is FC(F)(F)c1nnc(N2CCCC(Br)C2)s1.
What is the InChIKey of 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is QBNBGDLYGQBRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3S/c9-5-2-1-3-15(4-5)7-14-13-6(16-7)8(10,11)12/h5H,1-4H2.
What are the key properties of 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 316.15 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 114450326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).