4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

C12H15F3N2O3 — CID 103150917

IUPAC4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nc(CCOCC(F)(F)F)no2)CC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)7-19-6-5-10-16-11(20-17-10)8-1-3-9(18)4-2-8/h8H,1-7H2
InChIKeyUOKVHGYQFPMCLX-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.42
Rot. Bonds5

About 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one

4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (PubChem CID 103150917) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
PubChem CID103150917
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
SMILESO=C1CCC(c2nc(CCOCC(F)(F)F)no2)CC1
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)7-19-6-5-10-16-11(20-17-10)8-1-3-9(18)4-2-8/h8H,1-7H2
InChIKeyUOKVHGYQFPMCLX-UHFFFAOYSA-N
XLogP2.42
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 106815656
3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103145892
2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 103146144
4-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65129428
3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]morpholine
CID 103146078
4-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 65137410
4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 63346585
1-cyclopropyl-2-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 103150962
4-(3-benzyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 55201043
3-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 103146071
2,3-dimethyl-3-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 103146017
N-methyl-1-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 103145886

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The IUPAC name of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one (CID 103150917) is 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The canonical SMILES for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is O=C1CCC(c2nc(CCOCC(F)(F)F)no2)CC1.
What is the InChIKey of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
The InChIKey is UOKVHGYQFPMCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)7-19-6-5-10-16-11(20-17-10)8-1-3-9(18)4-2-8/h8H,1-7H2.
What are the key properties of 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one?
4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one has a molecular weight of 292.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-one is sourced from PubChem (CID 103150917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).