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

C8H10FN — CID 176963287

IUPAC(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile
SMILESCC/C(F)=C\C=C(/C)C#N
InChIInChI=1S/C8H10FN/c1-3-8(9)5-4-7(2)6-10/h4-5H,3H2,1-2H3/b7-4+,8-5+
InChIKeyBMVRDBKSFWUJRY-NSLJXJERSA-N
MW139.17 g/mol
LogP2.72
Rot. Bonds2

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

(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile (PubChem CID 176963287) has the molecular formula C8H10FN and a molecular weight of 139.17 g/mol. Its IUPAC name is (2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile
PubChem CID176963287
Molecular FormulaC8H10FN
Molecular Weight139.17 g/mol
Exact Mass139.08
IUPAC Name(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile
SMILESCC/C(F)=C\C=C(/C)C#N
InChIInChI=1S/C8H10FN/c1-3-8(9)5-4-7(2)6-10/h4-5H,3H2,1-2H3/b7-4+,8-5+
InChIKeyBMVRDBKSFWUJRY-NSLJXJERSA-N
XLogP2.72
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.17
LogP ≤ 52.72
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-methylhexa-2,4-dienenitrile
CID 89404265
(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
CID 167184746
(2E,4Z)-2-methylhepta-2,4,6-trienenitrile;propane
CID 144521597
(3E)-4-fluorohexa-1,3-diene
CID 88586520
(Z)-2-methylpent-2-enenitrile
CID 5352199
(2E,4Z)-4-ethyl-2-methylhepta-2,4,6-trienenitrile
CID 143284376
(E)-5-hydroxy-2-methylpent-2-enenitrile
CID 14266437
(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)-2,5-dimethylhepta-2,4-dienenitrile;1-methoxy-2,2-dimethylimidazolidine
CID 142077705

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile (CID 176963287) is (2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile is CC/C(F)=C\C=C(/C)C#N.
What is the InChIKey of (2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile?
The InChIKey is BMVRDBKSFWUJRY-NSLJXJERSA-N. The full InChI is InChI=1S/C8H10FN/c1-3-8(9)5-4-7(2)6-10/h4-5H,3H2,1-2H3/b7-4+,8-5+.
What are the key properties of (2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile?
(2E,4E)-5-fluoro-2-methylhepta-2,4-dienenitrile has a molecular weight of 139.17 g/mol, XLogP of 2.72, 2 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-methylhepta-2,4-dienenitrile is sourced from PubChem (CID 176963287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).