(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile

C7H8FN — CID 89404265

IUPAC(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile
SMILESC/C(F)=C\C=C(/C)C#N
InChIInChI=1S/C7H8FN/c1-6(5-9)3-4-7(2)8/h3-4H,1-2H3/b6-3+,7-4+
InChIKeyZOUKSQWXWQDVBC-XOKGJFMYSA-N
MW125.15 g/mol
LogP2.33
Rot. Bonds1

About (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile

(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile (PubChem CID 89404265) has the molecular formula C7H8FN and a molecular weight of 125.15 g/mol. Its IUPAC name is (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile
PubChem CID89404265
Molecular FormulaC7H8FN
Molecular Weight125.15 g/mol
Exact Mass125.06
IUPAC Name(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile
SMILESC/C(F)=C\C=C(/C)C#N
InChIInChI=1S/C7H8FN/c1-6(5-9)3-4-7(2)8/h3-4H,1-2H3/b6-3+,7-4+
InChIKeyZOUKSQWXWQDVBC-XOKGJFMYSA-N
XLogP2.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.15
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-fluoro-2-methylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile (CID 89404265) is (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile is C/C(F)=C\C=C(/C)C#N.
What is the InChIKey of (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile?
The InChIKey is ZOUKSQWXWQDVBC-XOKGJFMYSA-N. The full InChI is InChI=1S/C7H8FN/c1-6(5-9)3-4-7(2)8/h3-4H,1-2H3/b6-3+,7-4+.
What are the key properties of (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile?
(2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile has a molecular weight of 125.15 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-fluoro-2-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 89404265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).