1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine

C16H22F5NO — CID 89355275

IUPAC1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine
SMILESCC(=C/C=C/C(F)(F)C(F)(F)F)/C=C/OCCN1CCCCC1
InChIInChI=1S/C16H22F5NO/c1-14(6-5-8-15(17,18)16(19,20)21)7-12-23-13-11-22-9-3-2-4-10-22/h5-8,12H,2-4,9-11,13H2,1H3/b8-5+,12-7+,14-6-
InChIKeyPADWIEONQQKVGH-IUNZPINBSA-N
MW339.35 g/mol
LogP4.70
Rot. Bonds7

About 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine

1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine (PubChem CID 89355275) has the molecular formula C16H22F5NO and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine
PubChem CID89355275
Molecular FormulaC16H22F5NO
Molecular Weight339.35 g/mol
Exact Mass339.16
IUPAC Name1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine
SMILESCC(=C/C=C/C(F)(F)C(F)(F)F)/C=C/OCCN1CCCCC1
InChIInChI=1S/C16H22F5NO/c1-14(6-5-8-15(17,18)16(19,20)21)7-12-23-13-11-22-9-3-2-4-10-22/h5-8,12H,2-4,9-11,13H2,1H3/b8-5+,12-7+,14-6-
InChIKeyPADWIEONQQKVGH-IUNZPINBSA-N
XLogP4.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine?
The IUPAC name of 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine (CID 89355275) is 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine.
What is the SMILES notation for 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine?
The canonical SMILES for 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine is CC(=C/C=C/C(F)(F)C(F)(F)F)/C=C/OCCN1CCCCC1.
What is the InChIKey of 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine?
The InChIKey is PADWIEONQQKVGH-IUNZPINBSA-N. The full InChI is InChI=1S/C16H22F5NO/c1-14(6-5-8-15(17,18)16(19,20)21)7-12-23-13-11-22-9-3-2-4-10-22/h5-8,12H,2-4,9-11,13H2,1H3/b8-5+,12-7+,14-6-.
What are the key properties of 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine?
1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine has a molecular weight of 339.35 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1E,3Z,5E)-7,7,8,8,8-pentafluoro-3-methylocta-1,3,5-trienoxy]ethyl]piperidine is sourced from PubChem (CID 89355275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).