4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile

C21H11F3N2O2 — CID 15667722

IUPAC4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1C#N
InChIInChI=1S/C21H11F3N2O2/c22-21(23,24)16-3-1-4-17(10-16)27-18-5-2-6-19(11-18)28-20-8-7-14(12-25)15(9-20)13-26/h1-11H
InChIKeyGLAYMBWQSGPHOG-UHFFFAOYSA-N
MW380.33 g/mol
LogP6.03
Rot. Bonds4

About 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile

4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 15667722) has the molecular formula C21H11F3N2O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
PubChem CID15667722
Molecular FormulaC21H11F3N2O2
Molecular Weight380.33 g/mol
Exact Mass380.08
IUPAC Name4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1C#N
InChIInChI=1S/C21H11F3N2O2/c22-21(23,24)16-3-1-4-17(10-16)27-18-5-2-6-19(11-18)28-20-8-7-14(12-25)15(9-20)13-26/h1-11H
InChIKeyGLAYMBWQSGPHOG-UHFFFAOYSA-N
XLogP6.03
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 371800
CID 371800
CID 11608821
CID 11608821
CID 44565104
CID 44565104
CID 96941
CID 96941
CID 371798
CID 371798
CID 43320723
CID 43320723
CID 57340730
CID 57340730
CID 43138559
CID 43138559
CID 746636
CID 746636
CID 11594953
CID 11594953
CID 11602515
CID 11602515
CID 11673811
CID 11673811

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile (CID 15667722) is 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2cccc(Oc3cccc(C(F)(F)F)c3)c2)cc1C#N.
What is the InChIKey of 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is GLAYMBWQSGPHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O2/c22-21(23,24)16-3-1-4-17(10-16)27-18-5-2-6-19(11-18)28-20-8-7-14(12-25)15(9-20)13-26/h1-11H.
What are the key properties of 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile?
4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 380.33 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(trifluoromethyl)phenoxy]phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 15667722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).