2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

C14H15FN4 — CID 154691721

IUPAC2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCCF)=C(C#N)C(=C(C#N)C#N)C1
InChIInChI=1S/C14H15FN4/c1-14(2)5-11(10(7-16)8-17)12(9-18)13(6-14)19-4-3-15/h19H,3-6H2,1-2H3
InChIKeyWIZPXYNVRKGSCM-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.49
Rot. Bonds3

About 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile

2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (PubChem CID 154691721) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
PubChem CID154691721
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile
SMILESCC1(C)CC(NCCF)=C(C#N)C(=C(C#N)C#N)C1
InChIInChI=1S/C14H15FN4/c1-14(2)5-11(10(7-16)8-17)12(9-18)13(6-14)19-4-3-15/h19H,3-6H2,1-2H3
InChIKeyWIZPXYNVRKGSCM-UHFFFAOYSA-N
XLogP2.49
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The IUPAC name of 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile (CID 154691721) is 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is CC1(C)CC(NCCF)=C(C#N)C(=C(C#N)C#N)C1.
What is the InChIKey of 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
The InChIKey is WIZPXYNVRKGSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-14(2)5-11(10(7-16)8-17)12(9-18)13(6-14)19-4-3-15/h19H,3-6H2,1-2H3.
What are the key properties of 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile?
2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile has a molecular weight of 258.30 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-(2-fluoroethylamino)-5,5-dimethylcyclohex-2-en-1-ylidene]propanedinitrile is sourced from PubChem (CID 154691721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).