2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile

C21H4F7N5 — CID 176690084

About 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 176690084) has the molecular formula C21H4F7N5 and a molecular weight of 459.28 g/mol. Its IUPAC name is 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
• PubChem CID: 176690084
• Molecular Formula: C21H4F7N5
• Molecular Weight: 459.28 g/mol
• Exact Mass: 459.04
• IUPAC Name: 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=c1cc(F)/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(C#N)c1
• InChI: InChI=1S/C21H4F7N5/c22-18-4-10(13(6-30)7-31)1-12(5-29)19(18)14(8-32)11-2-16(20(23,24)25)15(9-33)17(3-11)21(26,27)28/h1-4H/b19-14+
• InChIKey: JHWNILJLFQLRQY-XMHGGMMESA-N
• XLogP: 3.53
• TPSA: 118.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.28
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 176690084) is 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1cc(F)/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(C#N)c1.

What is the InChIKey of 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The InChIKey is JHWNILJLFQLRQY-XMHGGMMESA-N. The full InChI is InChI=1S/C21H4F7N5/c22-18-4-10(13(6-30)7-31)1-12(5-29)19(18)14(8-32)11-2-16(20(23,24)25)15(9-33)17(3-11)21(26,27)28/h1-4H/b19-14+.

What are the key properties of 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile?

2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 459.28 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4Z)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-5-fluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 176690084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).