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

C9H12ClF3N2O2 — CID 103145867

IUPAC5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)COCCc1noc(CCCCl)n1
InChIInChI=1S/C9H12ClF3N2O2/c10-4-1-2-8-14-7(15-17-8)3-5-16-6-9(11,12)13/h1-6H2
InChIKeySSQSCHKTTLUYON-UHFFFAOYSA-N
MW272.65 g/mol
LogP2.36
Rot. Bonds7

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

5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 103145867) has the molecular formula C9H12ClF3N2O2 and a molecular weight of 272.65 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
PubChem CID103145867
Molecular FormulaC9H12ClF3N2O2
Molecular Weight272.65 g/mol
Exact Mass272.05
IUPAC Name5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)COCCc1noc(CCCCl)n1
InChIInChI=1S/C9H12ClF3N2O2/c10-4-1-2-8-14-7(15-17-8)3-5-16-6-9(11,12)13/h1-6H2
InChIKeySSQSCHKTTLUYON-UHFFFAOYSA-N
XLogP2.36
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 52.36
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

5-(3-Chloropropyl)-3-methyl-1,2,4-oxadiazole
CID 43513466
5-(2-Chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392925
5-(3-Chloropropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392928
3-(Chloromethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 65710747
5-(2-Chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954380
5-(3-Chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954557
5-(2-Chloroethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008203
5-(3-Chloropropyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008368
3-(1-Chloroethyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 102661212
3-(1-Chloropropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 103095603
3-(1-Chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 103095696
3-(1-Chlorobutyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 103095986

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole (CID 103145867) is 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole is FC(F)(F)COCCc1noc(CCCCl)n1.
What is the InChIKey of 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is SSQSCHKTTLUYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClF3N2O2/c10-4-1-2-8-14-7(15-17-8)3-5-16-6-9(11,12)13/h1-6H2.
What are the key properties of 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 272.65 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloropropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103145867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).