2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole

C11H9ClF2N2S — CID 82819191

IUPAC2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(F)c(-c2nnc(C(C)Cl)s2)c1F
InChIInChI=1S/C11H9ClF2N2S/c1-5-3-4-7(13)8(9(5)14)11-16-15-10(17-11)6(2)12/h3-4,6H,1-2H3
InChIKeyLHQKLVVIEORYQM-UHFFFAOYSA-N
MW274.72 g/mol
LogP4.09
Rot. Bonds2

About 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole

2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole (PubChem CID 82819191) has the molecular formula C11H9ClF2N2S and a molecular weight of 274.72 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole
PubChem CID82819191
Molecular FormulaC11H9ClF2N2S
Molecular Weight274.72 g/mol
Exact Mass274.01
IUPAC Name2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole
SMILESCc1ccc(F)c(-c2nnc(C(C)Cl)s2)c1F
InChIInChI=1S/C11H9ClF2N2S/c1-5-3-4-7(13)8(9(5)14)11-16-15-10(17-11)6(2)12/h3-4,6H,1-2H3
InChIKeyLHQKLVVIEORYQM-UHFFFAOYSA-N
XLogP4.09
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 82818224
N-[1-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82818389
2-(3-bromo-4-fluorophenyl)-5-(1-chloroethyl)-1,3,4-thiadiazole
CID 107958082
2-[5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 82818703
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-oxadiazole
CID 82815077
4-chloro-2-(2,6-difluoro-3-methylphenyl)-1,3-thiazole
CID 83158898
2-(2-fluoro-4-methylphenyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 123200383
2-(1-chloroethyl)-5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1,3,4-thiadiazole
CID 103311205
2-(1-bromopropyl)-5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazole
CID 81478264
[5-(2-fluoro-3-methylphenyl)-1,3,4-thiadiazol-2-yl]-phenylmethanamine
CID 81480566
1-[5-(5-chloro-2-methylphenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 82890680
N-[1-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 82879484

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole (CID 82819191) is 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole is Cc1ccc(F)c(-c2nnc(C(C)Cl)s2)c1F.
What is the InChIKey of 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole?
The InChIKey is LHQKLVVIEORYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2S/c1-5-3-4-7(13)8(9(5)14)11-16-15-10(17-11)6(2)12/h3-4,6H,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole?
2-(1-chloroethyl)-5-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole has a molecular weight of 274.72 g/mol, XLogP of 4.09, 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-(2,6-difluoro-3-methylphenyl)-1,3,4-thiadiazole is sourced from PubChem (CID 82819191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).