2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole

C9H4ClF3N2O — CID 65101529

IUPAC2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole
SMILESFc1cc(F)c(-c2nnc(CCl)o2)c(F)c1
InChIInChI=1S/C9H4ClF3N2O/c10-3-7-14-15-9(16-7)8-5(12)1-4(11)2-6(8)13/h1-2H,3H2
InChIKeyLEFRZXFKFJYKFB-UHFFFAOYSA-N
MW248.59 g/mol
LogP2.89
Rot. Bonds2

About 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole

2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole (PubChem CID 65101529) has the molecular formula C9H4ClF3N2O and a molecular weight of 248.59 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole
PubChem CID65101529
Molecular FormulaC9H4ClF3N2O
Molecular Weight248.59 g/mol
Exact Mass248.00
IUPAC Name2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole
SMILESFc1cc(F)c(-c2nnc(CCl)o2)c(F)c1
InChIInChI=1S/C9H4ClF3N2O/c10-3-7-14-15-9(16-7)8-5(12)1-4(11)2-6(8)13/h1-2H,3H2
InChIKeyLEFRZXFKFJYKFB-UHFFFAOYSA-N
XLogP2.89
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.59
LogP ≤ 52.89
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-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole (CID 65101529) is 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole is Fc1cc(F)c(-c2nnc(CCl)o2)c(F)c1.
What is the InChIKey of 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole?
The InChIKey is LEFRZXFKFJYKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2O/c10-3-7-14-15-9(16-7)8-5(12)1-4(11)2-6(8)13/h1-2H,3H2.
What are the key properties of 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole?
2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole has a molecular weight of 248.59 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2,4,6-trifluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 65101529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).