2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile

C9H10FN — CID 91202374

IUPAC2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile
SMILESC=C(C)C(F)=CC(C#N)=CC
InChIInChI=1S/C9H10FN/c1-4-8(6-11)5-9(10)7(2)3/h4-5H,2H2,1,3H3
InChIKeyULNTVIXLSQCADI-UHFFFAOYSA-N
MW151.18 g/mol
LogP2.89
Rot. Bonds2

About 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile

2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile (PubChem CID 91202374) has the molecular formula C9H10FN and a molecular weight of 151.18 g/mol. Its IUPAC name is 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile.

Molecular Properties

Compound Name2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile
PubChem CID91202374
Molecular FormulaC9H10FN
Molecular Weight151.18 g/mol
Exact Mass151.08
IUPAC Name2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile
SMILESC=C(C)C(F)=CC(C#N)=CC
InChIInChI=1S/C9H10FN/c1-4-8(6-11)5-9(10)7(2)3/h4-5H,2H2,1,3H3
InChIKeyULNTVIXLSQCADI-UHFFFAOYSA-N
XLogP2.89
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.18
LogP ≤ 52.89
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 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile?
The IUPAC name of 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile (CID 91202374) is 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile.
What is the SMILES notation for 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile?
The canonical SMILES for 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile is C=C(C)C(F)=CC(C#N)=CC.
What is the InChIKey of 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile?
The InChIKey is ULNTVIXLSQCADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN/c1-4-8(6-11)5-9(10)7(2)3/h4-5H,2H2,1,3H3.
What are the key properties of 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile?
2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile has a molecular weight of 151.18 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-4-fluoro-5-methylhexa-3,5-dienenitrile is sourced from PubChem (CID 91202374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).