2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile

C14H8F4N4 — CID 163557661

IUPAC2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile
SMILESCC(C#N)(C#N)C1C(F)=C(F)C(=C(C#N)C#N)C(C)(F)C1F
InChIInChI=1S/C14H8F4N4/c1-13(5-21,6-22)9-11(16)10(15)8(7(3-19)4-20)14(2,18)12(9)17/h9,12H,1-2H3
InChIKeyFOMSNQKURKJSOX-UHFFFAOYSA-N
MW308.24 g/mol
LogP3.23
Rot. Bonds1

About 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile

2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile (PubChem CID 163557661) has the molecular formula C14H8F4N4 and a molecular weight of 308.24 g/mol. Its IUPAC name is 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile.

Molecular Properties

Compound Name2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile
PubChem CID163557661
Molecular FormulaC14H8F4N4
Molecular Weight308.24 g/mol
Exact Mass308.07
IUPAC Name2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile
SMILESCC(C#N)(C#N)C1C(F)=C(F)C(=C(C#N)C#N)C(C)(F)C1F
InChIInChI=1S/C14H8F4N4/c1-13(5-21,6-22)9-11(16)10(15)8(7(3-19)4-20)14(2,18)12(9)17/h9,12H,1-2H3
InChIKeyFOMSNQKURKJSOX-UHFFFAOYSA-N
XLogP3.23
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 53.23
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile?
The IUPAC name of 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile (CID 163557661) is 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile.
What is the SMILES notation for 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile?
The canonical SMILES for 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile is CC(C#N)(C#N)C1C(F)=C(F)C(=C(C#N)C#N)C(C)(F)C1F.
What is the InChIKey of 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile?
The InChIKey is FOMSNQKURKJSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F4N4/c1-13(5-21,6-22)9-11(16)10(15)8(7(3-19)4-20)14(2,18)12(9)17/h9,12H,1-2H3.
What are the key properties of 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile?
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile has a molecular weight of 308.24 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-5-methylcyclohex-2-en-1-yl]-2-methylpropanedinitrile is sourced from PubChem (CID 163557661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).