2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile

C12H9BrFN3O2 — CID 168545345

IUPAC2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
SMILESCOc1c(Br)cc(NC=C(C#N)C#N)c(OC)c1F
InChIInChI=1S/C12H9BrFN3O2/c1-18-11-8(13)3-9(12(19-2)10(11)14)17-6-7(4-15)5-16/h3,6,17H,1-2H3
InChIKeyKZLLVIXPYUEYJJ-UHFFFAOYSA-N
MW326.13 g/mol
LogP2.95
Rot. Bonds4

About 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile

2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile (PubChem CID 168545345) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
PubChem CID168545345
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
SMILESCOc1c(Br)cc(NC=C(C#N)C#N)c(OC)c1F
InChIInChI=1S/C12H9BrFN3O2/c1-18-11-8(13)3-9(12(19-2)10(11)14)17-6-7(4-15)5-16/h3,6,17H,1-2H3
InChIKeyKZLLVIXPYUEYJJ-UHFFFAOYSA-N
XLogP2.95
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[[5-fluoro-2-methoxy-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544118
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168542888
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[(2,4-dibromo-3-fluoro-6-methylanilino)methylidene]propanedinitrile
CID 168541796
2-[(2-bromo-6-methoxy-4-methylanilino)methylidene]propanedinitrile
CID 168544166
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
2-[[5-bromo-2-(methoxymethyl)anilino]methylidene]propanedinitrile
CID 168542800

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile (CID 168545345) is 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile is COc1c(Br)cc(NC=C(C#N)C#N)c(OC)c1F.
What is the InChIKey of 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile?
The InChIKey is KZLLVIXPYUEYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c1-18-11-8(13)3-9(12(19-2)10(11)14)17-6-7(4-15)5-16/h3,6,17H,1-2H3.
What are the key properties of 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile?
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile has a molecular weight of 326.13 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168545345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).