2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone

C11H13F3N2O2 — CID 155266229

IUPAC2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone
SMILESCc1noc(C2CCC(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C11H13F3N2O2/c1-6-15-10(18-16-6)8-4-2-7(3-5-8)9(17)11(12,13)14/h7-8H,2-5H2,1H3
InChIKeyXDTBJKFQINFAOJ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.78
Rot. Bonds2

About 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone

2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone (PubChem CID 155266229) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone
PubChem CID155266229
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone
SMILESCc1noc(C2CCC(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C11H13F3N2O2/c1-6-15-10(18-16-6)8-4-2-7(3-5-8)9(17)11(12,13)14/h7-8H,2-5H2,1H3
InChIKeyXDTBJKFQINFAOJ-UHFFFAOYSA-N
XLogP2.78
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Methyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-one
CID 63346585
[4-[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 71172939
4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclononane-1-carboxylic acid
CID 130179821
4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]cyclooctane-1-carboxylic acid
CID 135303655
1-[4-[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]ethanol
CID 138607323
5-(4,4-Difluorocyclohexyl)-3-methyl-1,2,4-oxadiazole
CID 147268369
Methyl 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]bicyclo[2.2.2]octane-1-carboxylate
CID 154683175
[4-[3-(Trifluoromethyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine;hydrochloride
CID 159233617
4-Cyclopropyl-2-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]hexanenitrile
CID 162614083
3-(Difluoromethyl)-5-nonan-5-yl-1,2,4-oxadiazole
CID 169625056
3-(Trifluoromethyl)-5-undecan-5-yl-1,2,4-oxadiazole
CID 169625060
3-(Difluoromethyl)-5-dodecan-6-yl-1,2,4-oxadiazole
CID 169625112

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone (CID 155266229) is 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone is Cc1noc(C2CCC(C(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone?
The InChIKey is XDTBJKFQINFAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c1-6-15-10(18-16-6)8-4-2-7(3-5-8)9(17)11(12,13)14/h7-8H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone?
2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone has a molecular weight of 262.23 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohexyl]ethanone is sourced from PubChem (CID 155266229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).