7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile

C21H11F3N2O2 — CID 19895084

IUPAC7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1C#N.c1cc2ccc1o2
InChIInChI=1S/C15H7F3N2O.C6H4O/c16-15(17,18)11-4-2-5-12(7-11)21-14-6-1-3-10(8-19)13(14)9-20;1-2-6-4-3-5(1)7-6/h1-7H;1-4H
InChIKeyDYXPNYOXJOIAEC-UHFFFAOYSA-N
MW380.33 g/mol
LogP6.11
Rot. Bonds2

About 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile

7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 19895084) has the molecular formula C21H11F3N2O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID19895084
Molecular FormulaC21H11F3N2O2
Molecular Weight380.33 g/mol
Exact Mass380.08
IUPAC Name7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1C#N.c1cc2ccc1o2
InChIInChI=1S/C15H7F3N2O.C6H4O/c16-15(17,18)11-4-2-5-12(7-11)21-14-6-1-3-10(8-19)13(14)9-20;1-2-6-4-3-5(1)7-6/h1-7H;1-4H
InChIKeyDYXPNYOXJOIAEC-UHFFFAOYSA-N
XLogP6.11
TPSA69.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile with MolForge

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Related Compounds

3-(3-fluorophenoxy)benzene-1,2-dicarbonitrile
CID 19895093
3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 139713966
5-ethynyl-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 86697024
3-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 114287868
3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19895074
3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667741
5-(2-iodoethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 67776593
3-(3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
CID 68696975
2-amino-3-(3-tert-butylphenoxy)benzonitrile
CID 104717204
3-[2-(2,3-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19922197
3-[3-(trifluoromethyl)phenoxy]pyridazine-4-carbonitrile
CID 80510221
1-methyl-4-[3-(trifluoromethyl)phenoxy]pyrazole-5-carbonitrile
CID 171832453

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile (CID 19895084) is 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1C#N.c1cc2ccc1o2.
What is the InChIKey of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is DYXPNYOXJOIAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N2O.C6H4O/c16-15(17,18)11-4-2-5-12(7-11)21-14-6-1-3-10(8-19)13(14)9-20;1-2-6-4-3-5(1)7-6/h1-7H;1-4H.
What are the key properties of 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 380.33 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[2.2.1]hepta-1,3,5-triene;3-[3-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 19895084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).