2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile

C11H4Br2F3N3 — CID 168511705

IUPAC2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(Br)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H4Br2F3N3/c12-7-1-8(11(14,15)16)10(9(13)2-7)19-5-6(3-17)4-18/h1-2,5,19H
InChIKeyWUAHVBSSYNOGMT-UHFFFAOYSA-N
MW394.98 g/mol
LogP4.57
Rot. Bonds2

About 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile

2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile (PubChem CID 168511705) has the molecular formula C11H4Br2F3N3 and a molecular weight of 394.98 g/mol. Its IUPAC name is 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
PubChem CID168511705
Molecular FormulaC11H4Br2F3N3
Molecular Weight394.98 g/mol
Exact Mass392.87
IUPAC Name2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1c(Br)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H4Br2F3N3/c12-7-1-8(11(14,15)16)10(9(13)2-7)19-5-6(3-17)4-18/h1-2,5,19H
InChIKeyWUAHVBSSYNOGMT-UHFFFAOYSA-N
XLogP4.57
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile (CID 168511705) is 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1c(Br)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile?
The InChIKey is WUAHVBSSYNOGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Br2F3N3/c12-7-1-8(11(14,15)16)10(9(13)2-7)19-5-6(3-17)4-18/h1-2,5,19H.
What are the key properties of 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile?
2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile has a molecular weight of 394.98 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168511705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).