2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile

C18H6F6N4O — CID 168610285

IUPAC2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(F)cccc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C18H6F6N4O/c19-11-2-1-3-15(16(11)28-14(8-27)9(6-25)7-26)29-17-12(20)4-10(5-13(17)21)18(22,23)24/h1-5,28H
InChIKeyPTHHSQXIWHJRPQ-UHFFFAOYSA-N
MW408.26 g/mol
LogP5.15
Rot. Bonds4

About 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile

2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610285) has the molecular formula C18H6F6N4O and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610285
Molecular FormulaC18H6F6N4O
Molecular Weight408.26 g/mol
Exact Mass408.04
IUPAC Name2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1c(F)cccc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C18H6F6N4O/c19-11-2-1-3-15(16(11)28-14(8-27)9(6-25)7-26)29-17-12(20)4-10(5-13(17)21)18(22,23)24/h1-5,28H
InChIKeyPTHHSQXIWHJRPQ-UHFFFAOYSA-N
XLogP5.15
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.26
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile (CID 168610285) is 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1c(F)cccc1Oc1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is PTHHSQXIWHJRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6N4O/c19-11-2-1-3-15(16(11)28-14(8-27)9(6-25)7-26)29-17-12(20)4-10(5-13(17)21)18(22,23)24/h1-5,28H.
What are the key properties of 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile?
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 408.26 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-fluoroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).