(2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile

C7H6BrFN2 — CID 167284948

IUPAC(2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile
SMILESC=N/C(C#N)=C(F)\C=C(/C)Br
InChIInChI=1S/C7H6BrFN2/c1-5(8)3-6(9)7(4-10)11-2/h3H,2H2,1H3/b5-3+,7-6+
InChIKeyPUHMHBPTRYAPLD-TWTPFVCWSA-N
MW217.04 g/mol
LogP2.69
Rot. Bonds2

About (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile

(2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile (PubChem CID 167284948) has the molecular formula C7H6BrFN2 and a molecular weight of 217.04 g/mol. Its IUPAC name is (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile
PubChem CID167284948
Molecular FormulaC7H6BrFN2
Molecular Weight217.04 g/mol
Exact Mass215.97
IUPAC Name(2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile
SMILESC=N/C(C#N)=C(F)\C=C(/C)Br
InChIInChI=1S/C7H6BrFN2/c1-5(8)3-6(9)7(4-10)11-2/h3H,2H2,1H3/b5-3+,7-6+
InChIKeyPUHMHBPTRYAPLD-TWTPFVCWSA-N
XLogP2.69
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.04
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile (CID 167284948) is (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile is C=N/C(C#N)=C(F)\C=C(/C)Br.
What is the InChIKey of (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile?
The InChIKey is PUHMHBPTRYAPLD-TWTPFVCWSA-N. The full InChI is InChI=1S/C7H6BrFN2/c1-5(8)3-6(9)7(4-10)11-2/h3H,2H2,1H3/b5-3+,7-6+.
What are the key properties of (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile?
(2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile has a molecular weight of 217.04 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-bromo-3-fluoro-2-(methylideneamino)hexa-2,4-dienenitrile is sourced from PubChem (CID 167284948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).