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

C10H5F3N2O — CID 19352145

IUPAC4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESCCOc1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C10H5F3N2O/c1-2-16-10-8(12)6(4-15)5(3-14)7(11)9(10)13/h2H2,1H3
InChIKeyFRROWDWGLTYWIR-UHFFFAOYSA-N
MW226.16 g/mol
LogP2.25
Rot. Bonds2

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

4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile (PubChem CID 19352145) has the molecular formula C10H5F3N2O and a molecular weight of 226.16 g/mol. Its IUPAC name is 4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile
PubChem CID19352145
Molecular FormulaC10H5F3N2O
Molecular Weight226.16 g/mol
Exact Mass226.04
IUPAC Name4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile
SMILESCCOc1c(F)c(F)c(C#N)c(C#N)c1F
InChIInChI=1S/C10H5F3N2O/c1-2-16-10-8(12)6(4-15)5(3-14)7(11)9(10)13/h2H2,1H3
InChIKeyFRROWDWGLTYWIR-UHFFFAOYSA-N
XLogP2.25
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.16
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile (CID 19352145) is 4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile is CCOc1c(F)c(F)c(C#N)c(C#N)c1F.
What is the InChIKey of 4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
The InChIKey is FRROWDWGLTYWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O/c1-2-16-10-8(12)6(4-15)5(3-14)7(11)9(10)13/h2H2,1H3.
What are the key properties of 4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile?
4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile has a molecular weight of 226.16 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3,5,6-trifluorobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 19352145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).