(3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile

C8H8FNO — CID 178060183

IUPAC(3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(/F)C(=C)CO
InChIInChI=1S/C8H8FNO/c1-6(4-10)3-8(9)7(2)5-11/h3,11H,1-2,5H2/b8-3+
InChIKeyIPOFHLALCTVTST-FPYGCLRLSA-N
MW153.16 g/mol
LogP1.47
Rot. Bonds3

About (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile

(3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile (PubChem CID 178060183) has the molecular formula C8H8FNO and a molecular weight of 153.16 g/mol. Its IUPAC name is (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile
PubChem CID178060183
Molecular FormulaC8H8FNO
Molecular Weight153.16 g/mol
Exact Mass153.06
IUPAC Name(3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile
SMILESC=C(C#N)/C=C(/F)C(=C)CO
InChIInChI=1S/C8H8FNO/c1-6(4-10)3-8(9)7(2)5-11/h3,11H,1-2,5H2/b8-3+
InChIKeyIPOFHLALCTVTST-FPYGCLRLSA-N
XLogP1.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile (CID 178060183) is (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile is C=C(C#N)/C=C(/F)C(=C)CO.
What is the InChIKey of (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is IPOFHLALCTVTST-FPYGCLRLSA-N. The full InChI is InChI=1S/C8H8FNO/c1-6(4-10)3-8(9)7(2)5-11/h3,11H,1-2,5H2/b8-3+.
What are the key properties of (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile?
(3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 153.16 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-fluoro-5-(hydroxymethyl)-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 178060183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).