5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile

C8ClF3N2 — CID 11948509

IUPAC5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(Cl)c(F)c(C#N)c1F
InChIInChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12
InChIKeyGBKXRWNDORMHSG-UHFFFAOYSA-N
MW216.55 g/mol
LogP2.50
Rot. Bonds

About 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile

5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile (PubChem CID 11948509) has the molecular formula C8ClF3N2 and a molecular weight of 216.55 g/mol. Its IUPAC name is 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile
PubChem CID11948509
Molecular FormulaC8ClF3N2
Molecular Weight216.55 g/mol
Exact Mass215.97
IUPAC Name5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile
SMILESN#Cc1c(F)c(Cl)c(F)c(C#N)c1F
InChIInChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12
InChIKeyGBKXRWNDORMHSG-UHFFFAOYSA-N
XLogP2.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.55
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile?
The IUPAC name of 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile (CID 11948509) is 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile is N#Cc1c(F)c(Cl)c(F)c(C#N)c1F.
What is the InChIKey of 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile?
The InChIKey is GBKXRWNDORMHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8ClF3N2/c9-5-7(11)3(1-13)6(10)4(2-14)8(5)12.
What are the key properties of 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile?
5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile has a molecular weight of 216.55 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4,6-trifluorobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 11948509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).