5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole

C5H4ClF3N2O — CID 54595654

IUPAC5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1noc(CCl)n1
InChIInChI=1S/C5H4ClF3N2O/c6-2-4-10-3(11-12-4)1-5(7,8)9/h1-2H2
InChIKeyMXDUEINIDPAOHK-UHFFFAOYSA-N
MW200.55 g/mol
LogP1.91
Rot. Bonds2

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

5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 54595654) has the molecular formula C5H4ClF3N2O and a molecular weight of 200.55 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID54595654
Molecular FormulaC5H4ClF3N2O
Molecular Weight200.55 g/mol
Exact Mass200.00
IUPAC Name5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)Cc1noc(CCl)n1
InChIInChI=1S/C5H4ClF3N2O/c6-2-4-10-3(11-12-4)1-5(7,8)9/h1-2H2
InChIKeyMXDUEINIDPAOHK-UHFFFAOYSA-N
XLogP1.91
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.55
LogP ≤ 51.91
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 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 54595654) is 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is FC(F)(F)Cc1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is MXDUEINIDPAOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3N2O/c6-2-4-10-3(11-12-4)1-5(7,8)9/h1-2H2.
What are the key properties of 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 200.55 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 54595654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).