2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile

C11H8BrFN4 — CID 168545327

IUPAC2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile
SMILESCNc1cc(Br)cc(F)c1NC=C(C#N)C#N
InChIInChI=1S/C11H8BrFN4/c1-16-10-3-8(12)2-9(13)11(10)17-6-7(4-14)5-15/h2-3,6,16-17H,1H3
InChIKeyXRNPKONJYPTNCV-UHFFFAOYSA-N
MW295.12 g/mol
LogP2.97
Rot. Bonds3

About 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile

2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile (PubChem CID 168545327) has the molecular formula C11H8BrFN4 and a molecular weight of 295.12 g/mol. Its IUPAC name is 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile
PubChem CID168545327
Molecular FormulaC11H8BrFN4
Molecular Weight295.12 g/mol
Exact Mass293.99
IUPAC Name2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile
SMILESCNc1cc(Br)cc(F)c1NC=C(C#N)C#N
InChIInChI=1S/C11H8BrFN4/c1-16-10-3-8(12)2-9(13)11(10)17-6-7(4-14)5-15/h2-3,6,16-17H,1H3
InChIKeyXRNPKONJYPTNCV-UHFFFAOYSA-N
XLogP2.97
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168542180
2-[(2,3,5,6-tetrafluoroanilino)methylidene]propanedinitrile
CID 26485483
2-[(2,6-difluoro-4-hydroxyanilino)methylidene]propanedinitrile
CID 168544639
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
CID 168541796
2-[[2,4-dibromo-6-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168511705
2-[(3-bromo-2-fluoro-6-hydroxyanilino)methylidene]propanedinitrile
CID 168545339
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
2-[(4-bromo-2-methylanilino)methylidene]propanedinitrile
CID 47121487
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
4-bromo-2-fluoro-6-(methylamino)benzoic acid
CID 90040369
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
CID 168545345
2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
CID 168543028

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile (CID 168545327) is 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile is CNc1cc(Br)cc(F)c1NC=C(C#N)C#N.
What is the InChIKey of 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile?
The InChIKey is XRNPKONJYPTNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4/c1-16-10-3-8(12)2-9(13)11(10)17-6-7(4-14)5-15/h2-3,6,16-17H,1H3.
What are the key properties of 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile?
2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile has a molecular weight of 295.12 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-fluoro-6-(methylamino)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).