(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one

C9H6F3NO2 — CID 6917131

IUPAC(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccccn1)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6/h1-5,14H/b7-5-
InChIKeyCMABDQMPACAYBU-ALCCZGGFSA-N
MW217.15 g/mol
LogP2.11
Rot. Bonds2

About (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one

(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one (PubChem CID 6917131) has the molecular formula C9H6F3NO2 and a molecular weight of 217.15 g/mol. Its IUPAC name is (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one
PubChem CID6917131
Molecular FormulaC9H6F3NO2
Molecular Weight217.15 g/mol
Exact Mass217.04
IUPAC Name(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one
SMILESO=C(/C=C(\O)c1ccccn1)C(F)(F)F
InChIInChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6/h1-5,14H/b7-5-
InChIKeyCMABDQMPACAYBU-ALCCZGGFSA-N
XLogP2.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.15
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(1S)-1-(pyridin-2-yl)ethan-1-ol
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(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-(6-methyl-3-pyridinyl)pent-1-en-3-one
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(Z)-1-(5-chloro-2-pyridinyl)-4,4,5,5,5-pentafluoro-1-hydroxypent-1-en-3-one
CID 162644138
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-pyridin-3-ylpent-1-en-3-one
CID 162645817
(Z)-4,4,5,5,5-pentafluoro-1-hydroxy-1-pyridin-2-ylpent-1-en-3-one
CID 162656485

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one (CID 6917131) is (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one is O=C(/C=C(\O)c1ccccn1)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one?
The InChIKey is CMABDQMPACAYBU-ALCCZGGFSA-N. The full InChI is InChI=1S/C9H6F3NO2/c10-9(11,12)8(15)5-7(14)6-3-1-2-4-13-6/h1-5,14H/b7-5-.
What are the key properties of (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one?
(Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one has a molecular weight of 217.15 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,1,1-trifluoro-4-hydroxy-4-pyridin-2-ylbut-3-en-2-one is sourced from PubChem (CID 6917131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).