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

C9H12ClF3N2O2 — CID 103208661

IUPAC3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(COCC(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N2O2/c1-2-3-6(10)8-14-7(17-15-8)4-16-5-9(11,12)13/h6H,2-5H2,1H3
InChIKeyHKDGOGAZCVNZQK-UHFFFAOYSA-N
MW272.65 g/mol
LogP3.23
Rot. Bonds6

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

3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 103208661) has the molecular formula C9H12ClF3N2O2 and a molecular weight of 272.65 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID103208661
Molecular FormulaC9H12ClF3N2O2
Molecular Weight272.65 g/mol
Exact Mass272.05
IUPAC Name3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(COCC(F)(F)F)n1
InChIInChI=1S/C9H12ClF3N2O2/c1-2-3-6(10)8-14-7(17-15-8)4-16-5-9(11,12)13/h6H,2-5H2,1H3
InChIKeyHKDGOGAZCVNZQK-UHFFFAOYSA-N
XLogP3.23
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 53.23
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-(ethoxymethyl)-1,2,4-oxadiazole
CID 33788415
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-Chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208658
3-(1-Chlorobutyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103208659
3-(1-Chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103208660
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-(3-Chloropropyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103472308
5-(3-Chloropropyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103472310
3-(1-Chloroethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 102660889
3-(1-Chloroethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
CID 102661152

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 103208661) is 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is CCCC(Cl)c1noc(COCC(F)(F)F)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is HKDGOGAZCVNZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2O2/c1-2-3-6(10)8-14-7(17-15-8)4-16-5-9(11,12)13/h6H,2-5H2,1H3.
What are the key properties of 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 272.65 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103208661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).