3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

C13H17F3N2O2 — CID 65390085

IUPAC3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCC1(C)CCC(c2noc(CC(=O)C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N2O2/c1-12(2)5-3-8(4-6-12)11-17-10(20-18-11)7-9(19)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyLSFRHBXTLAGOTH-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.43
Rot. Bonds3

About 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one

3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (PubChem CID 65390085) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
PubChem CID65390085
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one
SMILESCC1(C)CCC(c2noc(CC(=O)C(F)(F)F)n2)CC1
InChIInChI=1S/C13H17F3N2O2/c1-12(2)5-3-8(4-6-12)11-17-10(20-18-11)7-9(19)13(14,15)16/h8H,3-7H2,1-2H3
InChIKeyLSFRHBXTLAGOTH-UHFFFAOYSA-N
XLogP3.43
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one with MolForge

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Related Compounds

1,1,1-trifluoro-3-[3-(4-propan-2-ylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 65402209
methyl 2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetate
CID 79475090
4-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65390677
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 65391274
1-cyclopropyl-2-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 65391668
1,1,1-trifluoro-3-[3-(1-methoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 116780394
1,1,1-trifluoro-3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 79968585
1-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)butan-2-one
CID 63346866
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 65392265
1-[3-(1,1-dioxothiolan-3-yl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-one
CID 115337499
3,3-dimethyl-1-[3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 115998504
2-[3-(4-propylcyclohexyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65422885

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one (CID 65390085) is 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is CC1(C)CCC(c2noc(CC(=O)C(F)(F)F)n2)CC1.
What is the InChIKey of 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
The InChIKey is LSFRHBXTLAGOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-12(2)5-3-8(4-6-12)11-17-10(20-18-11)7-9(19)13(14,15)16/h8H,3-7H2,1-2H3.
What are the key properties of 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one?
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one has a molecular weight of 290.29 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 65390085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).