2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile

C26HF16N7 — CID 140593242

IUPAC2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile
SMILESN#CC(=C1NC(F)(F)C(F)(F)C(=C(C#N)c2c(F)c(F)nc(F)c2F)C1=C(C#N)c1c(F)c(F)nc(F)c1F)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C26HF16N7/c27-12-8(13(28)20(34)46-19(12)33)4(1-43)7-11(5(2-44)9-14(29)21(35)47-22(36)15(9)30)25(39,40)26(41,42)49-18(7)6(3-45)10-16(31)23(37)48-24(38)17(10)32/h49H
InChIKeyDJAGTXKIACRFFS-UHFFFAOYSA-N
MW715.31 g/mol
LogP6.56
Rot. Bonds3

About 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile

2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile (PubChem CID 140593242) has the molecular formula C26HF16N7 and a molecular weight of 715.31 g/mol. Its IUPAC name is 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile
PubChem CID140593242
Molecular FormulaC26HF16N7
Molecular Weight715.31 g/mol
Exact Mass715.00
IUPAC Name2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile
SMILESN#CC(=C1NC(F)(F)C(F)(F)C(=C(C#N)c2c(F)c(F)nc(F)c2F)C1=C(C#N)c1c(F)c(F)nc(F)c1F)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C26HF16N7/c27-12-8(13(28)20(34)46-19(12)33)4(1-43)7-11(5(2-44)9-14(29)21(35)47-22(36)15(9)30)25(39,40)26(41,42)49-18(7)6(3-45)10-16(31)23(37)48-24(38)17(10)32/h49H
InChIKeyDJAGTXKIACRFFS-UHFFFAOYSA-N
XLogP6.56
TPSA122.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.31
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile?
The IUPAC name of 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile (CID 140593242) is 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile?
The canonical SMILES for 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile is N#CC(=C1NC(F)(F)C(F)(F)C(=C(C#N)c2c(F)c(F)nc(F)c2F)C1=C(C#N)c1c(F)c(F)nc(F)c1F)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile?
The InChIKey is DJAGTXKIACRFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26HF16N7/c27-12-8(13(28)20(34)46-19(12)33)4(1-43)7-11(5(2-44)9-14(29)21(35)47-22(36)15(9)30)25(39,40)26(41,42)49-18(7)6(3-45)10-16(31)23(37)48-24(38)17(10)32/h49H.
What are the key properties of 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile?
2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile has a molecular weight of 715.31 g/mol, XLogP of 6.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis[cyano-(2,3,5,6-tetrafluoro-4-pyridinyl)methylidene]-5,5,6,6-tetrafluoropiperidin-3-ylidene]-2-(2,3,5,6-tetrafluoro-4-pyridinyl)acetonitrile is sourced from PubChem (CID 140593242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).