4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile

C10F8N2O2 — CID 88602250

IUPAC4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(OC(F)(F)F)c(F)c(F)c1OC(F)(F)F
InChIInChI=1S/C10F8N2O2/c11-5-6(12)8(22-10(16,17)18)4(2-20)3(1-19)7(5)21-9(13,14)15
InChIKeyFSMOIYXXHAFXJY-UHFFFAOYSA-N
MW332.11 g/mol
LogP3.51
Rot. Bonds2

About 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile

4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile (PubChem CID 88602250) has the molecular formula C10F8N2O2 and a molecular weight of 332.11 g/mol. Its IUPAC name is 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile
PubChem CID88602250
Molecular FormulaC10F8N2O2
Molecular Weight332.11 g/mol
Exact Mass331.98
IUPAC Name4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(C#N)c(OC(F)(F)F)c(F)c(F)c1OC(F)(F)F
InChIInChI=1S/C10F8N2O2/c11-5-6(12)8(22-10(16,17)18)4(2-20)3(1-19)7(5)21-9(13,14)15
InChIKeyFSMOIYXXHAFXJY-UHFFFAOYSA-N
XLogP3.51
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile (CID 88602250) is 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile is N#Cc1c(C#N)c(OC(F)(F)F)c(F)c(F)c1OC(F)(F)F.
What is the InChIKey of 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile?
The InChIKey is FSMOIYXXHAFXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F8N2O2/c11-5-6(12)8(22-10(16,17)18)4(2-20)3(1-19)7(5)21-9(13,14)15.
What are the key properties of 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile?
4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile has a molecular weight of 332.11 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 88602250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).