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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Related Compounds

4-[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 68363150
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]piperidin-4-amine
CID 88582935
4-[(3E)-3-fluorohexa-1,3,5-trien-2-yl]piperidine
CID 89162763
4-(4-Fluorocyclohexa-1,5-dien-1-yl)piperidine
CID 89358489
N-[(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)methyl]-2-methylpropan-1-amine
CID 90831730
4-[1-(2-Fluoroethyl)piperidin-4-yl]hexa-2,4-dien-1-amine
CID 91377758
7-fluoro-N,3-dimethyl-4-methylideneocta-5,7-dien-1-amine
CID 123382807
4-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-4-fluoropiperidine
CID 129166592
(Z)-4-[(Z)-3-fluoroprop-1-enyl]-N,3-dimethylhept-4-en-1-amine
CID 129210432
3-cyclohexa-1,5-dien-1-yl-2-fluoro-N-prop-2-ynylpropan-1-amine
CID 129254233
4-fluoro-4-[(E)-prop-1-enyl]piperidine
CID 131577677
(3R)-3-[(2E,4Z)-3-fluoro-4-methylhepta-2,4,6-trienyl]piperidine
CID 134292370

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).