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

C20H17F3N4O — CID 11395050

IUPAC2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O/c1-4-27(5-2)15-8-6-13(7-9-15)17-16(12-26)18(14(10-24)11-25)28-19(17,3)20(21,22)23/h6-9H,4-5H2,1-3H3
InChIKeyKSRMGZHEOPYERU-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.46
Rot. Bonds4

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

2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 11395050) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID11395050
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N4O/c1-4-27(5-2)15-8-6-13(7-9-15)17-16(12-26)18(14(10-24)11-25)28-19(17,3)20(21,22)23/h6-9H,4-5H2,1-3H3
InChIKeyKSRMGZHEOPYERU-UHFFFAOYSA-N
XLogP4.46
TPSA83.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 11395050) is 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCN(CC)c1ccc(C2=C(C#N)C(=C(C#N)C#N)OC2(C)C(F)(F)F)cc1.
What is the InChIKey of 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is KSRMGZHEOPYERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-4-27(5-2)15-8-6-13(7-9-15)17-16(12-26)18(14(10-24)11-25)28-19(17,3)20(21,22)23/h6-9H,4-5H2,1-3H3.
What are the key properties of 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 386.38 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[4-(diethylamino)phenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 11395050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).