2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile

C16H10F3N3O — CID 88975720

IUPAC2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
SMILESCC1C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H10F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6,10,13H,1H3
InChIKeyZADBFSKJOXMYSR-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.55
Rot. Bonds1

About 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile

2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile (PubChem CID 88975720) has the molecular formula C16H10F3N3O and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
PubChem CID88975720
Molecular FormulaC16H10F3N3O
Molecular Weight317.27 g/mol
Exact Mass317.08
IUPAC Name2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile
SMILESCC1C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H10F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6,10,13H,1H3
InChIKeyZADBFSKJOXMYSR-UHFFFAOYSA-N
XLogP3.55
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
[5-(4-Butylphenyl)-3-cyano-4,5-dimethylfuran-2(5H)-ylidene]propanedinitrile
CID 12138434
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
2-[3-Cyano-4,5-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
CID 56646802
Methoxyphenyl(trifluoromethyl)acetonitrile
CID 589652
4-Ethyl-2,5,5-triphenyl-4,5-dihydrofuran-3-carbonitrile
CID 12176593
2,4,5-Triphenyl-5-propyl-4,5-dihydrofuran-3-carbonitrile
CID 12176598
4-(3,3-Difluoro-4-methyloxolan-2-yl)benzonitrile
CID 73069149
3beta-[(R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-1-cyclopentene-1-carbonitrile
CID 52912665
Trifluoromethyl-phenyl-tricyano-furan
CID 89877664
(1-Cyano-2,2,2-trifluoro-1-phenylethyl) acetate
CID 14318224
[(1R)-1-cyano-2,2,2-trifluoro-1-phenylethyl] acetate
CID 14318225

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile (CID 88975720) is 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile is CC1C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile?
The InChIKey is ZADBFSKJOXMYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O/c1-10-13(9-22)14(11(7-20)8-21)23-15(10,16(17,18)19)12-5-3-2-4-6-12/h2-6,10,13H,1H3.
What are the key properties of 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile?
2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile has a molecular weight of 317.27 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-methyl-5-phenyl-5-(trifluoromethyl)oxolan-2-ylidene]propanedinitrile is sourced from PubChem (CID 88975720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).