2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

C22H3F10N5 — CID 176689840

About 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 176689840) has the molecular formula C22H3F10N5 and a molecular weight of 527.28 g/mol. Its IUPAC name is 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• PubChem CID: 176689840
• Molecular Formula: C22H3F10N5
• Molecular Weight: 527.28 g/mol
• Exact Mass: 527.02
• IUPAC Name: 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=c1c(C(F)(F)F)c/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(C#N)c1F
• InChI: InChI=1S/C22H3F10N5/c23-19-13(7-36)11(3-17(22(30,31)32)18(19)10(4-33)5-34)12(6-35)9-1-15(20(24,25)26)14(8-37)16(2-9)21(27,28)29/h1-3H/b12-11-
• InChIKey: AQEDHVONRAMWGW-QXMHVHEDSA-N
• XLogP: 4.55
• TPSA: 118.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.28
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 176689840) is 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is N#CC(C#N)=c1c(C(F)(F)F)c/c(=C(\C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2)c(C#N)c1F.

What is the InChIKey of 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

The InChIKey is AQEDHVONRAMWGW-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H3F10N5/c23-19-13(7-36)11(3-17(22(30,31)32)18(19)10(4-33)5-34)12(6-35)9-1-15(20(24,25)26)14(8-37)16(2-9)21(27,28)29/h1-3H/b12-11-.

What are the key properties of 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile?

2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 527.28 g/mol, XLogP of 4.55, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-3-cyano-4-[cyano-[4-cyano-3,5-bis(trifluoromethyl)phenyl]methylidene]-2-fluoro-6-(trifluoromethyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 176689840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).