3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile

C12H6F6N2O2 — CID 122381181

IUPAC3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1C#N
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)5-21-9-1-2-10(22-6-12(16,17)18)8(4-20)7(9)3-19/h1-2H,5-6H2
InChIKeyCORWMYGMHAJLEO-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.31
Rot. Bonds4

About 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile

3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile (PubChem CID 122381181) has the molecular formula C12H6F6N2O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile
PubChem CID122381181
Molecular FormulaC12H6F6N2O2
Molecular Weight324.18 g/mol
Exact Mass324.03
IUPAC Name3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1C#N
InChIInChI=1S/C12H6F6N2O2/c13-11(14,15)5-21-9-1-2-10(22-6-12(16,17)18)8(4-20)7(9)3-19/h1-2H,5-6H2
InChIKeyCORWMYGMHAJLEO-UHFFFAOYSA-N
XLogP3.31
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile (CID 122381181) is 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile is N#Cc1c(OCC(F)(F)F)ccc(OCC(F)(F)F)c1C#N.
What is the InChIKey of 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile?
The InChIKey is CORWMYGMHAJLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F6N2O2/c13-11(14,15)5-21-9-1-2-10(22-6-12(16,17)18)8(4-20)7(9)3-19/h1-2H,5-6H2.
What are the key properties of 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile?
3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile has a molecular weight of 324.18 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,2,2-trifluoroethoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 122381181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).