2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile

C15H14F3N3 — CID 624201

IUPAC2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile
SMILESCCN(CC)c1ccc(C(=C(C#N)C#N)C(F)(F)F)cc1
InChIInChI=1S/C15H14F3N3/c1-3-21(4-2)13-7-5-11(6-8-13)14(15(16,17)18)12(9-19)10-20/h5-8H,3-4H2,1-2H3
InChIKeyRXYKPINIWALZDR-UHFFFAOYSA-N
MW293.29 g/mol
LogP3.90
Rot. Bonds4

About 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile

2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile (PubChem CID 624201) has the molecular formula C15H14F3N3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile
PubChem CID624201
Molecular FormulaC15H14F3N3
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Name2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile
SMILESCCN(CC)c1ccc(C(=C(C#N)C#N)C(F)(F)F)cc1
InChIInChI=1S/C15H14F3N3/c1-3-21(4-2)13-7-5-11(6-8-13)14(15(16,17)18)12(9-19)10-20/h5-8H,3-4H2,1-2H3
InChIKeyRXYKPINIWALZDR-UHFFFAOYSA-N
XLogP3.90
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', '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-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile?
The IUPAC name of 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile (CID 624201) is 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile.
What is the SMILES notation for 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile?
The canonical SMILES for 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile is CCN(CC)c1ccc(C(=C(C#N)C#N)C(F)(F)F)cc1.
What is the InChIKey of 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile?
The InChIKey is RXYKPINIWALZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3/c1-3-21(4-2)13-7-5-11(6-8-13)14(15(16,17)18)12(9-19)10-20/h5-8H,3-4H2,1-2H3.
What are the key properties of 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile?
2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile has a molecular weight of 293.29 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(diethylamino)phenyl]-2,2,2-trifluoroethylidene]propanedinitrile is sourced from PubChem (CID 624201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).