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

C9H11BrF3N3S — CID 114682749

IUPAC2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1CN(c2nnc(C(F)(F)F)s2)CCC1Br
InChIInChI=1S/C9H11BrF3N3S/c1-5-4-16(3-2-6(5)10)8-15-14-7(17-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyUCTLOCOCCMLDNN-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.17
Rot. Bonds1

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

2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 114682749) has the molecular formula C9H11BrF3N3S and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID114682749
Molecular FormulaC9H11BrF3N3S
Molecular Weight330.17 g/mol
Exact Mass328.98
IUPAC Name2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCC1CN(c2nnc(C(F)(F)F)s2)CCC1Br
InChIInChI=1S/C9H11BrF3N3S/c1-5-4-16(3-2-6(5)10)8-15-14-7(17-8)9(11,12)13/h5-6H,2-4H2,1H3
InChIKeyUCTLOCOCCMLDNN-UHFFFAOYSA-N
XLogP3.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.17
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-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 114682749) is 2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is CC1CN(c2nnc(C(F)(F)F)s2)CCC1Br.
What is the InChIKey of 2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is UCTLOCOCCMLDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3S/c1-5-4-16(3-2-6(5)10)8-15-14-7(17-8)9(11,12)13/h5-6H,2-4H2,1H3.
What are the key properties of 2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 330.17 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylpiperidin-1-yl)-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 114682749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).