(2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile

C19H4F8N4 — CID 163727824

IUPAC(2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile
SMILESN#C/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc/c(=C(/C#N)C(F)(F)F)c2nccnc12
InChIInChI=1S/C19H4F8N4/c20-12-11(13(21)15(23)16(24)14(12)22)9(5-28)7-1-2-8(10(6-29)19(25,26)27)18-17(7)30-3-4-31-18/h1-4H/b9-7+,10-8+
InChIKeyKXCFGKOYOZCGHH-FIFLTTCUSA-N
MW440.25 g/mol
LogP3.28
Rot. Bonds1

About (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile

(2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile (PubChem CID 163727824) has the molecular formula C19H4F8N4 and a molecular weight of 440.25 g/mol. Its IUPAC name is (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name(2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile
PubChem CID163727824
Molecular FormulaC19H4F8N4
Molecular Weight440.25 g/mol
Exact Mass440.03
IUPAC Name(2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile
SMILESN#C/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc/c(=C(/C#N)C(F)(F)F)c2nccnc12
InChIInChI=1S/C19H4F8N4/c20-12-11(13(21)15(23)16(24)14(12)22)9(5-28)7-1-2-8(10(6-29)19(25,26)27)18-17(7)30-3-4-31-18/h1-4H/b9-7+,10-8+
InChIKeyKXCFGKOYOZCGHH-FIFLTTCUSA-N
XLogP3.28
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.25
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile?
The IUPAC name of (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile (CID 163727824) is (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile is N#C/C(c1c(F)c(F)c(F)c(F)c1F)=c1/cc/c(=C(/C#N)C(F)(F)F)c2nccnc12.
What is the InChIKey of (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile?
The InChIKey is KXCFGKOYOZCGHH-FIFLTTCUSA-N. The full InChI is InChI=1S/C19H4F8N4/c20-12-11(13(21)15(23)16(24)14(12)22)9(5-28)7-1-2-8(10(6-29)19(25,26)27)18-17(7)30-3-4-31-18/h1-4H/b9-7+,10-8+.
What are the key properties of (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile?
(2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile has a molecular weight of 440.25 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(8Z)-8-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]quinoxalin-5-ylidene]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 163727824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).