2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile

C27H2F16N6 — CID 174075457

About 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile

2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 174075457) has the molecular formula C27H2F16N6 and a molecular weight of 714.32 g/mol. Its IUPAC name is 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
• PubChem CID: 174075457
• Molecular Formula: C27H2F16N6
• Molecular Weight: 714.32 g/mol
• Exact Mass: 714.01
• IUPAC Name: 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
• SMILES: N#CC(=C1C(=C(C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)C1=C(C#N)c1c(F)c(F)nc(C(F)(F)F)c1F)c1c(F)cncc1C(F)(F)F
• InChI: InChI=1S/C27H2F16N6/c28-10-5-47-4-9(25(35,36)37)11(10)6(1-44)12-13(7(2-45)15-17(29)21(26(38,39)40)48-23(33)19(15)31)14(12)8(3-46)16-18(30)22(27(41,42)43)49-24(34)20(16)32/h4-5H
• InChIKey: LSIWCOZDRPLYPV-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 110.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.32
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?

The IUPAC name of 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 174075457) is 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile.

What is the SMILES notation for 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?

The canonical SMILES for 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CC(=C1C(=C(C#N)c2c(F)c(F)nc(C(F)(F)F)c2F)C1=C(C#N)c1c(F)c(F)nc(C(F)(F)F)c1F)c1c(F)cncc1C(F)(F)F.

What is the InChIKey of 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?

The InChIKey is LSIWCOZDRPLYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H2F16N6/c28-10-5-47-4-9(25(35,36)37)11(10)6(1-44)12-13(7(2-45)15-17(29)21(26(38,39)40)48-23(33)19(15)31)14(12)8(3-46)16-18(30)22(27(41,42)43)49-24(34)20(16)32/h4-5H.

What are the key properties of 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile?

2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 714.32 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-bis[cyano-[2,3,5-trifluoro-6-(trifluoromethyl)-4-pyridinyl]methylidene]cyclopropylidene]-2-[3-fluoro-5-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 174075457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).