8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C17H19F3N2O2 — CID 162442105

IUPAC8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1(C(F)(F)F)CCC1)C2
InChIInChI=1S/C17H19F3N2O2/c1-14(2)8-15(6-11(7-21)12(14)23)9-22(10-15)13(24)16(4-3-5-16)17(18,19)20/h6H,3-5,8-10H2,1-2H3
InChIKeyXJTLREQPINQZEW-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.00
Rot. Bonds1

About 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile

8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162442105) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162442105
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1(C(F)(F)F)CCC1)C2
InChIInChI=1S/C17H19F3N2O2/c1-14(2)8-15(6-11(7-21)12(14)23)9-22(10-15)13(24)16(4-3-5-16)17(18,19)20/h6H,3-5,8-10H2,1-2H3
InChIKeyXJTLREQPINQZEW-UHFFFAOYSA-N
XLogP3.00
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162442105) is 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile is CC1(C)CC2(C=C(C#N)C1=O)CN(C(=O)C1(C(F)(F)F)CCC1)C2.
What is the InChIKey of 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is XJTLREQPINQZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-14(2)8-15(6-11(7-21)12(14)23)9-22(10-15)13(24)16(4-3-5-16)17(18,19)20/h6H,3-5,8-10H2,1-2H3.
What are the key properties of 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 340.35 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162442105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).