2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C16H8F3N3O — CID 58915544

IUPAC2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C1=C(C)C(c2ccccc2)(C(F)(F)F)OC1=C(C#N)C#N
InChIInChI=1S/C16H8F3N3O/c1-10-13(22-2)14(11(8-20)9-21)23-15(10,16(17,18)19)12-6-4-3-5-7-12/h3-7H,1H3
InChIKeyZBPONPVZJUXWNL-UHFFFAOYSA-N
MW315.25 g/mol
LogP3.97
Rot. Bonds1

About 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 58915544) has the molecular formula C16H8F3N3O and a molecular weight of 315.25 g/mol. Its IUPAC name is 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID58915544
Molecular FormulaC16H8F3N3O
Molecular Weight315.25 g/mol
Exact Mass315.06
IUPAC Name2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILES[C-]#[N+]C1=C(C)C(c2ccccc2)(C(F)(F)F)OC1=C(C#N)C#N
InChIInChI=1S/C16H8F3N3O/c1-10-13(22-2)14(11(8-20)9-21)23-15(10,16(17,18)19)12-6-4-3-5-7-12/h3-7H,1H3
InChIKeyZBPONPVZJUXWNL-UHFFFAOYSA-N
XLogP3.97
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 58915544) is 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is [C-]#[N+]C1=C(C)C(c2ccccc2)(C(F)(F)F)OC1=C(C#N)C#N.
What is the InChIKey of 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is ZBPONPVZJUXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O/c1-10-13(22-2)14(11(8-20)9-21)23-15(10,16(17,18)19)12-6-4-3-5-7-12/h3-7H,1H3.
What are the key properties of 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 315.25 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-isocyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 58915544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).