4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine

C12H16FN — CID 130216858

IUPAC4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine
SMILESC#C/C=C/C=C(\C)C1(F)CCNCC1
InChIInChI=1S/C12H16FN/c1-3-4-5-6-11(2)12(13)7-9-14-10-8-12/h1,4-6,14H,7-10H2,2H3/b5-4+,11-6+
InChIKeyGMXFIIAUWCZYFB-LJIKRCSCSA-N
MW193.27 g/mol
LogP2.21
Rot. Bonds2

About 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine

4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine (PubChem CID 130216858) has the molecular formula C12H16FN and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine.

Molecular Properties

Compound Name4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine
PubChem CID130216858
Molecular FormulaC12H16FN
Molecular Weight193.27 g/mol
Exact Mass193.13
IUPAC Name4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine
SMILESC#C/C=C/C=C(\C)C1(F)CCNCC1
InChIInChI=1S/C12H16FN/c1-3-4-5-6-11(2)12(13)7-9-14-10-8-12/h1,4-6,14H,7-10H2,2H3/b5-4+,11-6+
InChIKeyGMXFIIAUWCZYFB-LJIKRCSCSA-N
XLogP2.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine?
The IUPAC name of 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine (CID 130216858) is 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine.
What is the SMILES notation for 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine?
The canonical SMILES for 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine is C#C/C=C/C=C(\C)C1(F)CCNCC1.
What is the InChIKey of 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine?
The InChIKey is GMXFIIAUWCZYFB-LJIKRCSCSA-N. The full InChI is InChI=1S/C12H16FN/c1-3-4-5-6-11(2)12(13)7-9-14-10-8-12/h1,4-6,14H,7-10H2,2H3/b5-4+,11-6+.
What are the key properties of 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine?
4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine has a molecular weight of 193.27 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[(2E,4E)-hepta-2,4-dien-6-yn-2-yl]piperidine is sourced from PubChem (CID 130216858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).