2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole

C10H6ClF3N2O2S — CID 113497443

IUPAC2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole
SMILESFC(F)(F)Oc1ccccc1Oc1nnc(CCl)s1
InChIInChI=1S/C10H6ClF3N2O2S/c11-5-8-15-16-9(19-8)17-6-3-1-2-4-7(6)18-10(12,13)14/h1-4H,5H2
InChIKeyKGRAQCBTJXVDTO-UHFFFAOYSA-N
MW310.68 g/mol
LogP3.97
Rot. Bonds4

About 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole

2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole (PubChem CID 113497443) has the molecular formula C10H6ClF3N2O2S and a molecular weight of 310.68 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole
PubChem CID113497443
Molecular FormulaC10H6ClF3N2O2S
Molecular Weight310.68 g/mol
Exact Mass309.98
IUPAC Name2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole
SMILESFC(F)(F)Oc1ccccc1Oc1nnc(CCl)s1
InChIInChI=1S/C10H6ClF3N2O2S/c11-5-8-15-16-9(19-8)17-6-3-1-2-4-7(6)18-10(12,13)14/h1-4H,5H2
InChIKeyKGRAQCBTJXVDTO-UHFFFAOYSA-N
XLogP3.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.68
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole?
The IUPAC name of 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole (CID 113497443) is 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole?
The canonical SMILES for 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole is FC(F)(F)Oc1ccccc1Oc1nnc(CCl)s1.
What is the InChIKey of 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole?
The InChIKey is KGRAQCBTJXVDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3N2O2S/c11-5-8-15-16-9(19-8)17-6-3-1-2-4-7(6)18-10(12,13)14/h1-4H,5H2.
What are the key properties of 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole?
2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole has a molecular weight of 310.68 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[2-(trifluoromethoxy)phenoxy]-1,3,4-thiadiazole is sourced from PubChem (CID 113497443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).