(Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one

C13H15F2NO2 — CID 162436058

IUPAC(Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one
SMILESCCCCC(F)(F)C(=O)/C=C(\O)c1cccnc1
InChIInChI=1S/C13H15F2NO2/c1-2-3-6-13(14,15)12(18)8-11(17)10-5-4-7-16-9-10/h4-5,7-9,17H,2-3,6H2,1H3/b11-8-
InChIKeyXWQDRTRFNOODKH-FLIBITNWSA-N
MW255.26 g/mol
LogP3.38
Rot. Bonds6

About (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one

(Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one (PubChem CID 162436058) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one.

Molecular Properties

Compound Name(Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one
PubChem CID162436058
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name(Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one
SMILESCCCCC(F)(F)C(=O)/C=C(\O)c1cccnc1
InChIInChI=1S/C13H15F2NO2/c1-2-3-6-13(14,15)12(18)8-11(17)10-5-4-7-16-9-10/h4-5,7-9,17H,2-3,6H2,1H3/b11-8-
InChIKeyXWQDRTRFNOODKH-FLIBITNWSA-N
XLogP3.38
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one?
The IUPAC name of (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one (CID 162436058) is (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one.
What is the SMILES notation for (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one?
The canonical SMILES for (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one is CCCCC(F)(F)C(=O)/C=C(\O)c1cccnc1.
What is the InChIKey of (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one?
The InChIKey is XWQDRTRFNOODKH-FLIBITNWSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-2-3-6-13(14,15)12(18)8-11(17)10-5-4-7-16-9-10/h4-5,7-9,17H,2-3,6H2,1H3/b11-8-.
What are the key properties of (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one?
(Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one has a molecular weight of 255.26 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4,4-difluoro-1-hydroxy-1-pyridin-3-yloct-1-en-3-one is sourced from PubChem (CID 162436058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).