(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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Related Compounds

(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile
CID 176963287
(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
CID 167184746
(2E,4E)-2-methylhexa-2,4-dienedinitrile
CID 12698506
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
(2E,4Z,7Z)-6-ethylidene-2,5-dimethylnona-2,4,7-trienenitrile
CID 173281041
ethane;(2E,4Z)-2-methylhepta-2,4,6-trienenitrile
CID 143068886
(2E,4Z)-2,6-dimethylhepta-2,4-dienenitrile;ethane
CID 142548648
(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
CID 144521597
potassium (E)-2-cyanoprop-1-en-1-olate
CID 59075416
(E)-2-methyl-4-oxopent-2-enenitrile
CID 143018586
(3E,5E)-3,6-difluorohepta-1,3,5-triene
CID 126636482
(Z)-2-methylpent-2-enenitrile
CID 5352199

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).