3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole

C10H14ClF3N2O2 — CID 103208660

IUPAC3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(CCOCC(F)(F)F)n1
InChIInChI=1S/C10H14ClF3N2O2/c1-2-3-7(11)9-15-8(18-16-9)4-5-17-6-10(12,13)14/h7H,2-6H2,1H3
InChIKeyIVHYYAPHJQNONI-UHFFFAOYSA-N
MW286.68 g/mol
LogP3.27
Rot. Bonds7

About 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole

3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 103208660) has the molecular formula C10H14ClF3N2O2 and a molecular weight of 286.68 g/mol. Its IUPAC name is 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
PubChem CID103208660
Molecular FormulaC10H14ClF3N2O2
Molecular Weight286.68 g/mol
Exact Mass286.07
IUPAC Name3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESCCCC(Cl)c1noc(CCOCC(F)(F)F)n1
InChIInChI=1S/C10H14ClF3N2O2/c1-2-3-7(11)9-15-8(18-16-9)4-5-17-6-10(12,13)14/h7H,2-6H2,1H3
InChIKeyIVHYYAPHJQNONI-UHFFFAOYSA-N
XLogP3.27
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.68
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Chlorobutyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 103095986
3-(1-Chlorobutyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 103096031
3-(1-Chlorobutyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 103096072
5-(Chloromethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145858
5-(Chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145859
5-(2-Chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145860
5-(2-Chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145861
5-(1-Chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145862
5-(1-Chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145863
5-(3-Chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145866
5-(3-Chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145867
3-(Chloromethyl)-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103208650

Frequently Asked Questions

What is the IUPAC name of 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole (CID 103208660) is 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole is CCCC(Cl)c1noc(CCOCC(F)(F)F)n1.
What is the InChIKey of 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is IVHYYAPHJQNONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF3N2O2/c1-2-3-7(11)9-15-8(18-16-9)4-5-17-6-10(12,13)14/h7H,2-6H2,1H3.
What are the key properties of 3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
3-(1-chlorobutyl)-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 286.68 g/mol, XLogP of 3.27, 7 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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103208660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).