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

C18H21F3N2O2 — CID 162442119

IUPAC8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-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)CCCC1)C2
InChIInChI=1S/C18H21F3N2O2/c1-15(2)9-16(7-12(8-22)13(15)24)10-23(11-16)14(25)17(18(19,20)21)5-3-4-6-17/h7H,3-6,9-11H2,1-2H3
InChIKeyAQSAWXUZTADTEG-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.39
Rot. Bonds1

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

8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162442119) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162442119
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-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)CCCC1)C2
InChIInChI=1S/C18H21F3N2O2/c1-15(2)9-16(7-12(8-22)13(15)24)10-23(11-16)14(25)17(18(19,20)21)5-3-4-6-17/h7H,3-6,9-11H2,1-2H3
InChIKeyAQSAWXUZTADTEG-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 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162442119) is 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-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)CCCC1)C2.
What is the InChIKey of 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is AQSAWXUZTADTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-15(2)9-16(7-12(8-22)13(15)24)10-23(11-16)14(25)17(18(19,20)21)5-3-4-6-17/h7H,3-6,9-11H2,1-2H3.
What are the key properties of 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-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 8,8-dimethyl-7-oxo-2-[1-(trifluoromethyl)cyclopentanecarbonyl]-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162442119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).