4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile

C14H19FN2 — CID 89060682

IUPAC4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile
SMILESC=C/C(F)=C\C=C(/C)CC1(C#N)CCNCC1
InChIInChI=1S/C14H19FN2/c1-3-13(15)5-4-12(2)10-14(11-16)6-8-17-9-7-14/h3-5,17H,1,6-10H2,2H3/b12-4+,13-5+
InChIKeyNSDVIBULCQYLPD-QGVJZHQLSA-N
MW234.32 g/mol
LogP3.26
Rot. Bonds4

About 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile

4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile (PubChem CID 89060682) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile
PubChem CID89060682
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile
SMILESC=C/C(F)=C\C=C(/C)CC1(C#N)CCNCC1
InChIInChI=1S/C14H19FN2/c1-3-13(15)5-4-12(2)10-14(11-16)6-8-17-9-7-14/h3-5,17H,1,6-10H2,2H3/b12-4+,13-5+
InChIKeyNSDVIBULCQYLPD-QGVJZHQLSA-N
XLogP3.26
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-Fluoro-4-piperazin-1-ylcyclohexa-1,3-dien-1-yl)-2-methylpropanenitrile
CID 70276803
4-[(4-Fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 70881230
4-[(4-Fluorocyclohexa-1,5-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 70881303
4-[(2E,4E)-5-fluoro-2-propylhexa-2,4-dienyl]piperidine-4-carbonitrile
CID 89060584
4-[(3Z,5E)-5-fluorohepta-3,5-dienyl]piperidine-4-carbonitrile
CID 89060679
4-[(3Z)-5-fluoro-2-methylidenehexa-3,5-dienyl]piperidine-4-carbonitrile
CID 89060688
4-[Difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
CID 90830391
2-(5-Fluorohexa-1,3,5-trien-3-yl)-7-azaspiro[3.5]non-2-ene
CID 123336996
3-Ethyl-3-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine
CID 123407439
1-ethyl-4-[(3E,5Z)-7-fluorohepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 124143144
(3R)-3-[(2E,4Z)-3-fluoro-4-methylhepta-2,4,6-trienyl]piperidine
CID 134292370
4-[(2Z,6Z)-4-fluoroocta-2,4,6-trien-3-yl]-1-methylpiperidine-4-carbonitrile
CID 143617052

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile (CID 89060682) is 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile is C=C/C(F)=C\C=C(/C)CC1(C#N)CCNCC1.
What is the InChIKey of 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile?
The InChIKey is NSDVIBULCQYLPD-QGVJZHQLSA-N. The full InChI is InChI=1S/C14H19FN2/c1-3-13(15)5-4-12(2)10-14(11-16)6-8-17-9-7-14/h3-5,17H,1,6-10H2,2H3/b12-4+,13-5+.
What are the key properties of 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile?
4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E,4E)-5-fluoro-2-methylhepta-2,4,6-trienyl]piperidine-4-carbonitrile is sourced from PubChem (CID 89060682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).