(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one

C14H18F3NO — CID 142137775

IUPAC(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C(=O)C1CCNCC1
InChIInChI=1S/C14H18F3NO/c1-3-11(5-4-10(2)14(15,16)17)13(19)12-6-8-18-9-7-12/h3-5,12,18H,1,6-9H2,2H3/b10-4+,11-5+
InChIKeyQNTDZONAANRMLW-ZVSIBQGLSA-N
MW273.30 g/mol
LogP3.18
Rot. Bonds4

About (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one

(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one (PubChem CID 142137775) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one
PubChem CID142137775
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one
SMILESC=C/C(=C\C=C(/C)C(F)(F)F)C(=O)C1CCNCC1
InChIInChI=1S/C14H18F3NO/c1-3-11(5-4-10(2)14(15,16)17)13(19)12-6-8-18-9-7-12/h3-5,12,18H,1,6-9H2,2H3/b10-4+,11-5+
InChIKeyQNTDZONAANRMLW-ZVSIBQGLSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one (CID 142137775) is (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one is C=C/C(=C\C=C(/C)C(F)(F)F)C(=O)C1CCNCC1.
What is the InChIKey of (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one?
The InChIKey is QNTDZONAANRMLW-ZVSIBQGLSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-3-11(5-4-10(2)14(15,16)17)13(19)12-6-8-18-9-7-12/h3-5,12,18H,1,6-9H2,2H3/b10-4+,11-5+.
What are the key properties of (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one?
(2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one has a molecular weight of 273.30 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-ethenyl-6,6,6-trifluoro-5-methyl-1-piperidin-4-ylhexa-2,4-dien-1-one is sourced from PubChem (CID 142137775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).