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

C18H21F3N2O2 — CID 162441813

IUPAC9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-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)CCC1)C2
InChIInChI=1S/C18H21F3N2O2/c1-15(2)10-16(8-12(9-22)13(15)24)6-7-23(11-16)14(25)17(4-3-5-17)18(19,20)21/h8H,3-7,10-11H2,1-2H3
InChIKeyPFPJYDDIKBUTFQ-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.39
Rot. Bonds1

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

9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 162441813) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID162441813
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-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)CCC1)C2
InChIInChI=1S/C18H21F3N2O2/c1-15(2)10-16(8-12(9-22)13(15)24)6-7-23(11-16)14(25)17(4-3-5-17)18(19,20)21/h8H,3-7,10-11H2,1-2H3
InChIKeyPFPJYDDIKBUTFQ-UHFFFAOYSA-N
XLogP3.39
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.39
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)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 162441813) is 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-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)CCC1)C2.
What is the InChIKey of 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is PFPJYDDIKBUTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-15(2)10-16(8-12(9-22)13(15)24)6-7-23(11-16)14(25)17(4-3-5-17)18(19,20)21/h8H,3-7,10-11H2,1-2H3.
What are the key properties of 9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
9,9-dimethyl-8-oxo-2-[1-(trifluoromethyl)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 354.37 g/mol, XLogP of 3.39, 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)cyclobutanecarbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 162441813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).