2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile

C17H17F3N2O — CID 173480583

IUPAC2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile
SMILESCC1CC2CC(C(F)(F)F)CC3C(=C(C#N)C#N)C(=O)C(C1)C23
InChIInChI=1S/C17H17F3N2O/c1-8-2-9-4-11(17(18,19)20)5-12-14(9)13(3-8)16(23)15(12)10(6-21)7-22/h8-9,11-14H,2-5H2,1H3
InChIKeyOGZDQPRMIFFOMR-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.78
Rot. Bonds

About 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile

2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile (PubChem CID 173480583) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile
PubChem CID173480583
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile
SMILESCC1CC2CC(C(F)(F)F)CC3C(=C(C#N)C#N)C(=O)C(C1)C23
InChIInChI=1S/C17H17F3N2O/c1-8-2-9-4-11(17(18,19)20)5-12-14(9)13(3-8)16(23)15(12)10(6-21)7-22/h8-9,11-14H,2-5H2,1H3
InChIKeyOGZDQPRMIFFOMR-UHFFFAOYSA-N
XLogP3.78
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile with MolForge

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Related Compounds

2-(4,7-dimethyl-2-oxo-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene)propanedinitrile
CID 173466433
2,5-bis(trifluoromethyl)-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 89159384
1-methyl-3-[3-(trifluoromethyl)cyclohexyl]cyclohexane
CID 154518401
3-ethyl-4,7-dimethyl-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-dione
CID 123266550
3-methylbicyclo[3.2.0]heptan-6-one;molecular hydrogen;hydrobromide
CID 143732119
2-[3-(dicyanomethylidene)-2-methylcyclobutylidene]propanedinitrile
CID 88897276
2-[(5E)-5-[cyano(isocyano)methylidene]-2,7-dimethyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacen-4-ylidene]-2-isocyanoacetonitrile
CID 162299211
2-hydroxy-4-methylbicyclo[4.2.0]octane-7,8-dione
CID 45033462
(3,5-dimethylcyclohexyl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105105172
2-[(1S,11R)-9-(dicyanomethylidene)-6-oxo-5,7-dithiatetracyclo[9.2.1.02,10.04,8]tetradeca-4(8),12-dien-3-ylidene]propanedinitrile
CID 45100741
3-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-one
CID 130037737
(1R,2S)-4-methylbicyclo[4.1.0]heptane-2-carbonitrile
CID 167531480

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile (CID 173480583) is 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile is CC1CC2CC(C(F)(F)F)CC3C(=C(C#N)C#N)C(=O)C(C1)C23.
What is the InChIKey of 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile?
The InChIKey is OGZDQPRMIFFOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-8-2-9-4-11(17(18,19)20)5-12-14(9)13(3-8)16(23)15(12)10(6-21)7-22/h8-9,11-14H,2-5H2,1H3.
What are the key properties of 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile?
2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile has a molecular weight of 322.33 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2-oxo-7-(trifluoromethyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylen-1-ylidene]propanedinitrile is sourced from PubChem (CID 173480583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).