4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile

C16F6N4 — CID 11100524

IUPAC4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#N)c(C#N)c2F)c(F)c1C#N
InChIInChI=1S/C16F6N4/c17-11-5(1-23)7(3-25)13(19)15(21)9(11)10-12(18)6(2-24)8(4-26)14(20)16(10)22
InChIKeyBQZYVANYOPKGNF-UHFFFAOYSA-N
MW362.19 g/mol
LogP3.67
Rot. Bonds1

About 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile

4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 11100524) has the molecular formula C16F6N4 and a molecular weight of 362.19 g/mol. Its IUPAC name is 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID11100524
Molecular FormulaC16F6N4
Molecular Weight362.19 g/mol
Exact Mass362.00
IUPAC Name4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#N)c(C#N)c2F)c(F)c1C#N
InChIInChI=1S/C16F6N4/c17-11-5(1-23)7(3-25)13(19)15(21)9(11)10-12(18)6(2-24)8(4-26)14(20)16(10)22
InChIKeyBQZYVANYOPKGNF-UHFFFAOYSA-N
XLogP3.67
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 11100524) is 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile is N#Cc1c(F)c(F)c(-c2c(F)c(F)c(C#N)c(C#N)c2F)c(F)c1C#N.
What is the InChIKey of 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is BQZYVANYOPKGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16F6N4/c17-11-5(1-23)7(3-25)13(19)15(21)9(11)10-12(18)6(2-24)8(4-26)14(20)16(10)22.
What are the key properties of 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 362.19 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 11100524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).