2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile

C10H4BrFIN3 — CID 168542888

IUPAC2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)c(I)cc1Br
InChIInChI=1S/C10H4BrFIN3/c11-7-1-9(13)8(12)2-10(7)16-5-6(3-14)4-15/h1-2,5,16H
InChIKeyGZLJEQZBGXSSJE-UHFFFAOYSA-N
MW391.97 g/mol
LogP3.54
Rot. Bonds2

About 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile

2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile (PubChem CID 168542888) has the molecular formula C10H4BrFIN3 and a molecular weight of 391.97 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
PubChem CID168542888
Molecular FormulaC10H4BrFIN3
Molecular Weight391.97 g/mol
Exact Mass390.86
IUPAC Name2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cc(F)c(I)cc1Br
InChIInChI=1S/C10H4BrFIN3/c11-7-1-9(13)8(12)2-10(7)16-5-6(3-14)4-15/h1-2,5,16H
InChIKeyGZLJEQZBGXSSJE-UHFFFAOYSA-N
XLogP3.54
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.97
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluoro-4-iodoanilino)methylidene]propanedinitrile
CID 168511625
2-[(5-bromo-3,4-difluoro-2-hydroxyanilino)methylidene]propanedinitrile
CID 168542993
2-[(2-bromo-4-methylanilino)methylidene]propanedinitrile
CID 26485291
2-[[4-bromo-2-fluoro-3-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543303
2-[(3-fluoro-2-hydroxy-4-iodoanilino)methylidene]propanedinitrile
CID 168545094
2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-[(5-bromo-3-fluoro-2,4-dimethoxyanilino)methylidene]propanedinitrile
CID 168545345
2-[(5-fluoro-4-methyl-2-sulfanylanilino)methylidene]propanedinitrile
CID 168543028
2-[[5-bromo-4-fluoro-2-hydroxy-3-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544860
2-[(2-iodo-4-methylanilino)methylidene]propanedinitrile
CID 168541260
2-[(4-cyano-2-iodoanilino)methylidene]propanedinitrile
CID 168541258
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile?
The IUPAC name of 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile (CID 168542888) is 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile is N#CC(C#N)=CNc1cc(F)c(I)cc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile?
The InChIKey is GZLJEQZBGXSSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrFIN3/c11-7-1-9(13)8(12)2-10(7)16-5-6(3-14)4-15/h1-2,5,16H.
What are the key properties of 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile?
2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile has a molecular weight of 391.97 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluoro-4-iodoanilino)methylidene]propanedinitrile is sourced from PubChem (CID 168542888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).