3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile

C21H25FN2O — CID 169160385

IUPAC3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile
SMILESC=C(/C=C\C=C(/C)OCc1ccc(C#N)cc1F)C1CCNC(C)C1
InChIInChI=1S/C21H25FN2O/c1-15(19-9-10-24-16(2)11-19)5-4-6-17(3)25-14-20-8-7-18(13-23)12-21(20)22/h4-8,12,16,19,24H,1,9-11,14H2,2-3H3/b5-4-,17-6+
InChIKeyHORSQAJRRKSDPR-JCFRVBNTSA-N
MW340.44 g/mol
LogP4.62
Rot. Bonds6

About 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile

3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile (PubChem CID 169160385) has the molecular formula C21H25FN2O and a molecular weight of 340.44 g/mol. Its IUPAC name is 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile
PubChem CID169160385
Molecular FormulaC21H25FN2O
Molecular Weight340.44 g/mol
Exact Mass340.20
IUPAC Name3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile
SMILESC=C(/C=C\C=C(/C)OCc1ccc(C#N)cc1F)C1CCNC(C)C1
InChIInChI=1S/C21H25FN2O/c1-15(19-9-10-24-16(2)11-19)5-4-6-17(3)25-14-20-8-7-18(13-23)12-21(20)22/h4-8,12,16,19,24H,1,9-11,14H2,2-3H3/b5-4-,17-6+
InChIKeyHORSQAJRRKSDPR-JCFRVBNTSA-N
XLogP4.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile (CID 169160385) is 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile is C=C(/C=C\C=C(/C)OCc1ccc(C#N)cc1F)C1CCNC(C)C1.
What is the InChIKey of 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile?
The InChIKey is HORSQAJRRKSDPR-JCFRVBNTSA-N. The full InChI is InChI=1S/C21H25FN2O/c1-15(19-9-10-24-16(2)11-19)5-4-6-17(3)25-14-20-8-7-18(13-23)12-21(20)22/h4-8,12,16,19,24H,1,9-11,14H2,2-3H3/b5-4-,17-6+.
What are the key properties of 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile?
3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile has a molecular weight of 340.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile is sourced from PubChem (CID 169160385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).