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

C9H11ClF3N3S — CID 80609199

IUPAC2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
SMILESFC(F)(F)C1CCCN(Cc2nnc(Cl)s2)C1
InChIInChI=1S/C9H11ClF3N3S/c10-8-15-14-7(17-8)5-16-3-1-2-6(4-16)9(11,12)13/h6H,1-5H2
InChIKeyAHLLVASHMJSQTJ-UHFFFAOYSA-N
MW285.72 g/mol
LogP2.97
Rot. Bonds2

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

2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole (PubChem CID 80609199) has the molecular formula C9H11ClF3N3S and a molecular weight of 285.72 g/mol. Its IUPAC name is 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
PubChem CID80609199
Molecular FormulaC9H11ClF3N3S
Molecular Weight285.72 g/mol
Exact Mass285.03
IUPAC Name2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole
SMILESFC(F)(F)C1CCCN(Cc2nnc(Cl)s2)C1
InChIInChI=1S/C9H11ClF3N3S/c10-8-15-14-7(17-8)5-16-3-1-2-6(4-16)9(11,12)13/h6H,1-5H2
InChIKeyAHLLVASHMJSQTJ-UHFFFAOYSA-N
XLogP2.97
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.72
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole (CID 80609199) is 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole is FC(F)(F)C1CCCN(Cc2nnc(Cl)s2)C1.
What is the InChIKey of 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
The InChIKey is AHLLVASHMJSQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3S/c10-8-15-14-7(17-8)5-16-3-1-2-6(4-16)9(11,12)13/h6H,1-5H2.
What are the key properties of 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole?
2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole has a molecular weight of 285.72 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(trifluoromethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80609199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).