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

C21H11F3N2O2 — CID 15667724

IUPAC4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)F)c(Oc3ccccc3)c2)cc1C#N
InChIInChI=1S/C21H11F3N2O2/c22-21(23,24)19-9-8-18(11-20(19)28-16-4-2-1-3-5-16)27-17-7-6-14(12-25)15(10-17)13-26/h1-11H
InChIKeyLOYXXOMZDLAVOO-UHFFFAOYSA-N
MW380.33 g/mol
LogP6.03
Rot. Bonds4

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

4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 15667724) has the molecular formula C21H11F3N2O2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID15667724
Molecular FormulaC21H11F3N2O2
Molecular Weight380.33 g/mol
Exact Mass380.08
IUPAC Name4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Oc2ccc(C(F)(F)F)c(Oc3ccccc3)c2)cc1C#N
InChIInChI=1S/C21H11F3N2O2/c22-21(23,24)19-9-8-18(11-20(19)28-16-4-2-1-3-5-16)27-17-7-6-14(12-25)15(10-17)13-26/h1-11H
InChIKeyLOYXXOMZDLAVOO-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

3-(2-Cyano-3-(trifluoromethyl)phenoxy)phenyl-4,4,4-trifluoro-1-butanesulfonate
CID 10479060
4-(Mesityloxy)-2-(trifluoromethyl)benzonitrile
CID 11587567
4-(o-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 11608821
4-(((1R,2S)-2-Cyanocyclohexyl)oxy)-2-(trifluoromethyl)benzonitrile
CID 11609033
2-Methoxy-4-(o-tolyloxy)benzonitrile
CID 11715659
2-Methoxy-4-(m-tolyloxy)benzonitrile
CID 44565104
2-Methoxy-4-(p-tolyloxy)benzonitrile
CID 44565150
4-(m-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 43320723
4-(p-Tolyloxy)-2-(trifluoromethyl)benzonitrile
CID 43138559
4-(Naphthalen-2-yloxy)-phthalonitrile
CID 746636
4-(2,6-Dimethoxyphenoxy)-2-(trifluoromethyl)benzonitrile
CID 11594953
4-(Biphenyl-2-yloxy)-2-(trifluoromethyl)benzonitrile
CID 11602515

Frequently Asked Questions

What is the IUPAC name of 4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile (CID 15667724) is 4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1ccc(Oc2ccc(C(F)(F)F)c(Oc3ccccc3)c2)cc1C#N.
What is the InChIKey of 4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is LOYXXOMZDLAVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F3N2O2/c22-21(23,24)19-9-8-18(11-20(19)28-16-4-2-1-3-5-16)27-17-7-6-14(12-25)15(10-17)13-26/h1-11H.
What are the key properties of 4-[3-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile?
4-[3-phenoxy-4-(trifluoromethyl)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-phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 15667724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).