3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole

C8H10ClF3N2O2 — CID 103208658

IUPAC3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(COCC(F)(F)F)n1
InChIInChI=1S/C8H10ClF3N2O2/c1-2-5(9)7-13-6(16-14-7)3-15-4-8(10,11)12/h5H,2-4H2,1H3
InChIKeyMXEHBDOERBERIY-UHFFFAOYSA-N
MW258.63 g/mol
LogP2.84
Rot. Bonds5

About 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole

3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 103208658) has the molecular formula C8H10ClF3N2O2 and a molecular weight of 258.63 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID103208658
Molecular FormulaC8H10ClF3N2O2
Molecular Weight258.63 g/mol
Exact Mass258.04
IUPAC Name3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(COCC(F)(F)F)n1
InChIInChI=1S/C8H10ClF3N2O2/c1-2-5(9)7-13-6(16-14-7)3-15-4-8(10,11)12/h5H,2-4H2,1H3
InChIKeyMXEHBDOERBERIY-UHFFFAOYSA-N
XLogP2.84
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.63
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 21616662
3-(Chloromethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
CID 33788415
3-(Chloromethyl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 103020794
Ethyl 3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole-5-carboxylate
CID 79954051
5-(Diethoxymethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79965038
3-(Chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208652
3-(1-Chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208655
3-(1-Chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208661
1-[5-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]propan-1-ol
CID 103208670
5-(2-Chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103472298
5-(2-Chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103472300
5-(1-Chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103472301

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 103208658) is 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is CCC(Cl)c1noc(COCC(F)(F)F)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is MXEHBDOERBERIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O2/c1-2-5(9)7-13-6(16-14-7)3-15-4-8(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 258.63 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103208658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).