2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile

C16F8N4 — CID 87620295

IUPAC2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(C#N)c(F)c1F.N#Cc1c(F)c(F)c(F)c(C#N)c1F
InChIInChI=1S/2C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11;9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
InChIKeySNIKFJDMELWWEA-UHFFFAOYSA-N
MW400.19 g/mol
LogP3.97
Rot. Bonds

About 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile

2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile (PubChem CID 87620295) has the molecular formula C16F8N4 and a molecular weight of 400.19 g/mol. Its IUPAC name is 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
PubChem CID87620295
Molecular FormulaC16F8N4
Molecular Weight400.19 g/mol
Exact Mass400.00
IUPAC Name2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(C#N)c(F)c1F.N#Cc1c(F)c(F)c(F)c(C#N)c1F
InChIInChI=1S/2C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11;9-5-3(1-13)6(10)8(12)7(11)4(5)2-14
InChIKeySNIKFJDMELWWEA-UHFFFAOYSA-N
XLogP3.97
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 53.97
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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Related Compounds

2,4,6-trifluorobenzene-1,3,5-tricarbonitrile
CID 12745042
3-chloro-2,4,5,6-tetrafluorobenzonitrile
CID 11615422
2,4-difluoro-6-methylbenzene-1,3,5-tricarbonitrile
CID 167515087
2-chloro-3,4,5,6-tetrafluorobenzonitrile
CID 25067355
2,3,5,6-tetrafluoro-4-formylbenzonitrile
CID 131607107
3,5-difluoro-2,4,6-tris(2,3,4,5,6-pentafluorophenyl)benzonitrile
CID 102071858
3-[4-(2,3-dicyano-4,5,6-trifluorophenoxy)-2,3,5,6-tetrafluorophenoxy]-4,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 142705147
6,7,16,17,26,27-hexafluoro-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene-5,8,15,18,25,28-hexacarbonitrile
CID 166870582
4-[[2,3-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]cyclopropylidene]-cyanomethyl]-2,3,5,6-tetrafluorobenzonitrile
CID 59575031
3,6-bis[cyano-(4-cyano-2,3,5,6-tetrafluorophenyl)methylidene]-2,5-difluorocyclohexa-1,4-diene-1,4-dicarbonitrile
CID 90738465
1,4,6,9-tetrafluorothianthrene-2,3,7,8-tetracarbonitrile
CID 11610768
4-(dimethylamino)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 14721249

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile (CID 87620295) is 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile is N#Cc1c(F)c(F)c(C#N)c(F)c1F.N#Cc1c(F)c(F)c(F)c(C#N)c1F.
What is the InChIKey of 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile?
The InChIKey is SNIKFJDMELWWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8F4N2/c9-5-3(1-13)6(10)8(12)4(2-14)7(5)11;9-5-3(1-13)6(10)8(12)7(11)4(5)2-14.
What are the key properties of 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile?
2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile has a molecular weight of 400.19 g/mol, XLogP of 3.97, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluorobenzene-1,4-dicarbonitrile;2,4,5,6-tetrafluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 87620295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).