2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile

C17H7BrF5N3O — CID 168545186

IUPAC2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Br)ccc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C17H7BrF5N3O/c18-11-1-2-15(14(5-11)26-8-9(6-24)7-25)27-16-12(19)3-10(4-13(16)20)17(21,22)23/h1-5,8,26H
InChIKeyAZDIGFYKWBMFLT-UHFFFAOYSA-N
MW444.16 g/mol
LogP5.88
Rot. Bonds4

About 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile

2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile (PubChem CID 168545186) has the molecular formula C17H7BrF5N3O and a molecular weight of 444.16 g/mol. Its IUPAC name is 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
PubChem CID168545186
Molecular FormulaC17H7BrF5N3O
Molecular Weight444.16 g/mol
Exact Mass442.97
IUPAC Name2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(Br)ccc1Oc1c(F)cc(C(F)(F)F)cc1F
InChIInChI=1S/C17H7BrF5N3O/c18-11-1-2-15(14(5-11)26-8-9(6-24)7-25)27-16-12(19)3-10(4-13(16)20)17(21,22)23/h1-5,8,26H
InChIKeyAZDIGFYKWBMFLT-UHFFFAOYSA-N
XLogP5.88
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.16
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
CID 168545200
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
N-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-4-methylbenzenesulfonamide
CID 169373188
3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346540
N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]formamide
CID 168651528
2-[4-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610410
2-cyano-N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-iodophenyl]acetamide
CID 168523988
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168610416
N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-3-fluorophenyl]formamide
CID 168651705
2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
CID 168542800

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile (CID 168545186) is 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(Br)ccc1Oc1c(F)cc(C(F)(F)F)cc1F.
What is the InChIKey of 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile?
The InChIKey is AZDIGFYKWBMFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7BrF5N3O/c18-11-1-2-15(14(5-11)26-8-9(6-24)7-25)27-16-12(19)3-10(4-13(16)20)17(21,22)23/h1-5,8,26H.
What are the key properties of 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile?
2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile has a molecular weight of 444.16 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).