2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

C11H13F3N2O2 — CID 63345101

IUPAC2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCCC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)6-9-15-10(18-16-9)7-4-2-1-3-5-8(7)17/h7H,1-6H2
InChIKeyCFPMEISOAQLHNQ-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.79
Rot. Bonds2

About 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one

2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (PubChem CID 63345101) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
PubChem CID63345101
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
SMILESO=C1CCCCCC1c1nc(CC(F)(F)F)no1
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)6-9-15-10(18-16-9)7-4-2-1-3-5-8(7)17/h7H,1-6H2
InChIKeyCFPMEISOAQLHNQ-UHFFFAOYSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The IUPAC name of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one (CID 63345101) is 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one.
What is the SMILES notation for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The canonical SMILES for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is O=C1CCCCCC1c1nc(CC(F)(F)F)no1.
What is the InChIKey of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
The InChIKey is CFPMEISOAQLHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)6-9-15-10(18-16-9)7-4-2-1-3-5-8(7)17/h7H,1-6H2.
What are the key properties of 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one?
2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one has a molecular weight of 262.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one is sourced from PubChem (CID 63345101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).