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

C16H8F4N2O2 — CID 139713966

IUPAC3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2cccc(OC(F)(F)C(F)F)c2)c1C#N
InChIInChI=1S/C16H8F4N2O2/c17-15(18)16(19,20)24-12-5-2-4-11(7-12)23-14-6-1-3-10(8-21)13(14)9-22/h1-7,15H
InChIKeyQPPDHXFITRMPLD-UHFFFAOYSA-N
MW336.24 g/mol
LogP4.46
Rot. Bonds5

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

3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile (PubChem CID 139713966) has the molecular formula C16H8F4N2O2 and a molecular weight of 336.24 g/mol. Its IUPAC name is 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile
PubChem CID139713966
Molecular FormulaC16H8F4N2O2
Molecular Weight336.24 g/mol
Exact Mass336.05
IUPAC Name3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(Oc2cccc(OC(F)(F)C(F)F)c2)c1C#N
InChIInChI=1S/C16H8F4N2O2/c17-15(18)16(19,20)24-12-5-2-4-11(7-12)23-14-6-1-3-10(8-21)13(14)9-22/h1-7,15H
InChIKeyQPPDHXFITRMPLD-UHFFFAOYSA-N
XLogP4.46
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile?
The IUPAC name of 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile (CID 139713966) is 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile is N#Cc1cccc(Oc2cccc(OC(F)(F)C(F)F)c2)c1C#N.
What is the InChIKey of 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile?
The InChIKey is QPPDHXFITRMPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N2O2/c17-15(18)16(19,20)24-12-5-2-4-11(7-12)23-14-6-1-3-10(8-21)13(14)9-22/h1-7,15H.
What are the key properties of 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile?
3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile has a molecular weight of 336.24 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 139713966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).