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

C10H2F6N2O2 — CID 88602220

IUPAC3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(OC(F)(F)F)ccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C10H2F6N2O2/c11-9(12,13)19-7-1-2-8(20-10(14,15)16)6(4-18)5(7)3-17/h1-2H
InChIKeyGCOSEBKYTLYTHB-UHFFFAOYSA-N
MW296.13 g/mol
LogP3.23
Rot. Bonds2

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

3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile (PubChem CID 88602220) has the molecular formula C10H2F6N2O2 and a molecular weight of 296.13 g/mol. Its IUPAC name is 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile
PubChem CID88602220
Molecular FormulaC10H2F6N2O2
Molecular Weight296.13 g/mol
Exact Mass296.00
IUPAC Name3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1c(OC(F)(F)F)ccc(OC(F)(F)F)c1C#N
InChIInChI=1S/C10H2F6N2O2/c11-9(12,13)19-7-1-2-8(20-10(14,15)16)6(4-18)5(7)3-17/h1-2H
InChIKeyGCOSEBKYTLYTHB-UHFFFAOYSA-N
XLogP3.23
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile (CID 88602220) is 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile is N#Cc1c(OC(F)(F)F)ccc(OC(F)(F)F)c1C#N.
What is the InChIKey of 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile?
The InChIKey is GCOSEBKYTLYTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F6N2O2/c11-9(12,13)19-7-1-2-8(20-10(14,15)16)6(4-18)5(7)3-17/h1-2H.
What are the key properties of 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile?
3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile has a molecular weight of 296.13 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(trifluoromethoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 88602220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).