5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole

C11H14ClF5N2O — CID 156800125

IUPAC5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole
SMILESFC(F)(F)C(F)(F)CCCCCCc1noc(CCl)n1
InChIInChI=1S/C11H14ClF5N2O/c12-7-9-18-8(19-20-9)5-3-1-2-4-6-10(13,14)11(15,16)17/h1-7H2
InChIKeyUDLJKQRAVKBKFU-UHFFFAOYSA-N
MW320.69 g/mol
LogP4.50
Rot. Bonds8

About 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole

5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole (PubChem CID 156800125) has the molecular formula C11H14ClF5N2O and a molecular weight of 320.69 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole
PubChem CID156800125
Molecular FormulaC11H14ClF5N2O
Molecular Weight320.69 g/mol
Exact Mass320.07
IUPAC Name5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole
SMILESFC(F)(F)C(F)(F)CCCCCCc1noc(CCl)n1
InChIInChI=1S/C11H14ClF5N2O/c12-7-9-18-8(19-20-9)5-3-1-2-4-6-10(13,14)11(15,16)17/h1-7H2
InChIKeyUDLJKQRAVKBKFU-UHFFFAOYSA-N
XLogP4.50
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.69
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(Chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 54595654
5-(Chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole
CID 58456730
3-Butyl-5-(chloromethyl)-1,2,4-oxadiazole
CID 16227895
5-(Trifluoromethyl)-3-undecyl-1,2,4-oxadiazole
CID 11460553
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-Pentadecafluoroheptyl)-5-(trichloromethyl)-1,2,4-oxadiazole
CID 12036959
5-(Chloromethyl)-3-(2-fluoropropan-2-yl)-1,2,4-oxadiazole
CID 58456668
5-(Trichloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 118396380
5-(Chloromethyl)-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole
CID 156545800
5-Ethyl-3-(8,8,8-trifluorooctyl)-1,2,4-oxadiazole
CID 156800088
5-(1-Chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392926
5-(Chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954186
5-(2-Chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954380

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole (CID 156800125) is 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole is FC(F)(F)C(F)(F)CCCCCCc1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole?
The InChIKey is UDLJKQRAVKBKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF5N2O/c12-7-9-18-8(19-20-9)5-3-1-2-4-6-10(13,14)11(15,16)17/h1-7H2.
What are the key properties of 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole has a molecular weight of 320.69 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(7,7,8,8,8-pentafluorooctyl)-1,2,4-oxadiazole is sourced from PubChem (CID 156800125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).