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

C9H13ClF2N2O2 — CID 103145866

IUPAC5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)COCCc1noc(CCCCl)n1
InChIInChI=1S/C9H13ClF2N2O2/c10-4-1-2-9-13-8(14-16-9)3-5-15-6-7(11)12/h7H,1-6H2
InChIKeyIUPLGFVIXHJBSS-UHFFFAOYSA-N
MW254.66 g/mol
LogP2.07
Rot. Bonds8

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

5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 103145866) has the molecular formula C9H13ClF2N2O2 and a molecular weight of 254.66 g/mol. Its IUPAC name is 5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
PubChem CID103145866
Molecular FormulaC9H13ClF2N2O2
Molecular Weight254.66 g/mol
Exact Mass254.06
IUPAC Name5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)COCCc1noc(CCCCl)n1
InChIInChI=1S/C9H13ClF2N2O2/c10-4-1-2-9-13-8(14-16-9)3-5-15-6-7(11)12/h7H,1-6H2
InChIKeyIUPLGFVIXHJBSS-UHFFFAOYSA-N
XLogP2.07
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 52.07
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-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole (CID 103145866) is 5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole is FC(F)COCCc1noc(CCCCl)n1.
What is the InChIKey of 5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is IUPLGFVIXHJBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF2N2O2/c10-4-1-2-9-13-8(14-16-9)3-5-15-6-7(11)12/h7H,1-6H2.
What are the key properties of 5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
5-(3-chloropropyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 254.66 g/mol, XLogP of 2.07, 8 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-difluoroethoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103145866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).