1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one

C15H22F3NO — CID 121429970

IUPAC1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one
SMILESC=C(CCCCN1CCC(=O)CC1)/C(=C\C)C(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-3-14(15(16,17)18)12(2)6-4-5-9-19-10-7-13(20)8-11-19/h3H,2,4-11H2,1H3/b14-3+
InChIKeyFEVZQLKWSQDHRA-LZWSPWQCSA-N
MW289.34 g/mol
LogP3.89
Rot. Bonds6

About 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one

1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one (PubChem CID 121429970) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one.

Molecular Properties

Compound Name1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one
PubChem CID121429970
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one
SMILESC=C(CCCCN1CCC(=O)CC1)/C(=C\C)C(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-3-14(15(16,17)18)12(2)6-4-5-9-19-10-7-13(20)8-11-19/h3H,2,4-11H2,1H3/b14-3+
InChIKeyFEVZQLKWSQDHRA-LZWSPWQCSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one?
The IUPAC name of 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one (CID 121429970) is 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one.
What is the SMILES notation for 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one?
The canonical SMILES for 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one is C=C(CCCCN1CCC(=O)CC1)/C(=C\C)C(F)(F)F.
What is the InChIKey of 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one?
The InChIKey is FEVZQLKWSQDHRA-LZWSPWQCSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-3-14(15(16,17)18)12(2)6-4-5-9-19-10-7-13(20)8-11-19/h3H,2,4-11H2,1H3/b14-3+.
What are the key properties of 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one?
1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one has a molecular weight of 289.34 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-5-methylidene-6-(trifluoromethyl)oct-6-enyl]piperidin-4-one is sourced from PubChem (CID 121429970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).