2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole

C7H5ClF6N2S — CID 103311205

IUPAC2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(C(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C7H5ClF6N2S/c1-2(8)4-15-16-5(17-4)3(6(9,10)11)7(12,13)14/h2-3H,1H3
InChIKeyAOLBDJKWCISXAB-UHFFFAOYSA-N
MW298.64 g/mol
LogP4.05
Rot. Bonds2

About 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole

2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole (PubChem CID 103311205) has the molecular formula C7H5ClF6N2S and a molecular weight of 298.64 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole
PubChem CID103311205
Molecular FormulaC7H5ClF6N2S
Molecular Weight298.64 g/mol
Exact Mass297.98
IUPAC Name2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole
SMILESCC(Cl)c1nnc(C(C(F)(F)F)C(F)(F)F)s1
InChIInChI=1S/C7H5ClF6N2S/c1-2(8)4-15-16-5(17-4)3(6(9,10)11)7(12,13)14/h2-3H,1H3
InChIKeyAOLBDJKWCISXAB-UHFFFAOYSA-N
XLogP4.05
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.64
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole (CID 103311205) is 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole is CC(Cl)c1nnc(C(C(F)(F)F)C(F)(F)F)s1.
What is the InChIKey of 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole?
The InChIKey is AOLBDJKWCISXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClF6N2S/c1-2(8)4-15-16-5(17-4)3(6(9,10)11)7(12,13)14/h2-3H,1H3.
What are the key properties of 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole?
2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole has a molecular weight of 298.64 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 103311205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).