9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C20H25F3N2O2 — CID 162442044

IUPAC9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CCN(C(=O)C1(C(F)(F)F)CCCCC1)C2
InChIInChI=1S/C20H25F3N2O2/c1-17(2)12-18(10-14(11-24)15(17)26)8-9-25(13-18)16(27)19(20(21,22)23)6-4-3-5-7-19/h10H,3-9,12-13H2,1-2H3
InChIKeyRCWJSLFBYKUEQA-UHFFFAOYSA-N
MW382.43 g/mol
LogP4.17
Rot. Bonds1

About 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 162442044) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID162442044
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CCN(C(=O)C1(C(F)(F)F)CCCCC1)C2
InChIInChI=1S/C20H25F3N2O2/c1-17(2)12-18(10-14(11-24)15(17)26)8-9-25(13-18)16(27)19(20(21,22)23)6-4-3-5-7-19/h10H,3-9,12-13H2,1-2H3
InChIKeyRCWJSLFBYKUEQA-UHFFFAOYSA-N
XLogP4.17
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 162442044) is 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CCN(C(=O)C1(C(F)(F)F)CCCCC1)C2.
What is the InChIKey of 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is RCWJSLFBYKUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-17(2)12-18(10-14(11-24)15(17)26)8-9-25(13-18)16(27)19(20(21,22)23)6-4-3-5-7-19/h10H,3-9,12-13H2,1-2H3.
What are the key properties of 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 382.43 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclohexanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 162442044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).