(2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one

C14H20FNO — CID 166838542

IUPAC(2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one
SMILESCC(/C=C\C=C\F)=C(/C)C(=O)N1CCCCC1
InChIInChI=1S/C14H20FNO/c1-12(8-4-5-9-15)13(2)14(17)16-10-6-3-7-11-16/h4-5,8-9H,3,6-7,10-11H2,1-2H3/b8-4-,9-5+,13-12+
InChIKeyFQJWIKOYSCKXRH-XGNKIHKCSA-N
MW237.32 g/mol
LogP3.37
Rot. Bonds3

About (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one

(2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one (PubChem CID 166838542) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one
PubChem CID166838542
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name(2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one
SMILESCC(/C=C\C=C\F)=C(/C)C(=O)N1CCCCC1
InChIInChI=1S/C14H20FNO/c1-12(8-4-5-9-15)13(2)14(17)16-10-6-3-7-11-16/h4-5,8-9H,3,6-7,10-11H2,1-2H3/b8-4-,9-5+,13-12+
InChIKeyFQJWIKOYSCKXRH-XGNKIHKCSA-N
XLogP3.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one (CID 166838542) is (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one is CC(/C=C\C=C\F)=C(/C)C(=O)N1CCCCC1.
What is the InChIKey of (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one?
The InChIKey is FQJWIKOYSCKXRH-XGNKIHKCSA-N. The full InChI is InChI=1S/C14H20FNO/c1-12(8-4-5-9-15)13(2)14(17)16-10-6-3-7-11-16/h4-5,8-9H,3,6-7,10-11H2,1-2H3/b8-4-,9-5+,13-12+.
What are the key properties of (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one?
(2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one has a molecular weight of 237.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 166838542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).