2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile

C18H5BrF6N4O — CID 168610410

IUPAC2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Br)cc1F
InChIInChI=1S/C18H5BrF6N4O/c19-10-3-11(20)14(29-15(7-28)8(5-26)6-27)4-16(10)30-17-12(21)1-9(2-13(17)22)18(23,24)25/h1-4,29H
InChIKeyNXXXQDVRMQZQGM-UHFFFAOYSA-N
MW487.16 g/mol
LogP5.91
Rot. Bonds4

About 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile

2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile (PubChem CID 168610410) has the molecular formula C18H5BrF6N4O and a molecular weight of 487.16 g/mol. Its IUPAC name is 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile
PubChem CID168610410
Molecular FormulaC18H5BrF6N4O
Molecular Weight487.16 g/mol
Exact Mass485.96
IUPAC Name2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile
SMILESN#CC(C#N)=C(C#N)Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Br)cc1F
InChIInChI=1S/C18H5BrF6N4O/c19-10-3-11(20)14(29-15(7-28)8(5-26)6-27)4-16(10)30-17-12(21)1-9(2-13(17)22)18(23,24)25/h1-4,29H
InChIKeyNXXXQDVRMQZQGM-UHFFFAOYSA-N
XLogP5.91
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.16
LogP ≤ 55.91
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-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile (CID 168610410) is 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile is N#CC(C#N)=C(C#N)Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Br)cc1F.
What is the InChIKey of 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile?
The InChIKey is NXXXQDVRMQZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H5BrF6N4O/c19-10-3-11(20)14(29-15(7-28)8(5-26)6-27)4-16(10)30-17-12(21)1-9(2-13(17)22)18(23,24)25/h1-4,29H.
What are the key properties of 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile?
2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile has a molecular weight of 487.16 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168610410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).