1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone

C13H10F2NO2+ — CID 8773426

IUPAC1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1cccc(O)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2NO2/c14-11-4-3-9(6-12(11)15)13(18)8-16-5-1-2-10(17)7-16/h1-7H,8H2/p+1
InChIKeyGTLDCRIPCIEKIS-UHFFFAOYSA-O
MW250.22 g/mol
LogP1.84
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone

1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone (PubChem CID 8773426) has the molecular formula C13H10F2NO2+ and a molecular weight of 250.22 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone
PubChem CID8773426
Molecular FormulaC13H10F2NO2+
Molecular Weight250.22 g/mol
Exact Mass250.07
IUPAC Name1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1cccc(O)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H9F2NO2/c14-11-4-3-9(6-12(11)15)13(18)8-16-5-1-2-10(17)7-16/h1-7H,8H2/p+1
InChIKeyGTLDCRIPCIEKIS-UHFFFAOYSA-O
XLogP1.84
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone
CID 8876236
1-(4-cyclohexylphenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone
CID 8773659
N-(4-chlorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)acetamide
CID 8751307
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carbonitrile bromide
CID 2848086
5-(3,4-difluorophenyl)-5-oxopentanoate
CID 7009057
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-hydroxybenzoate
CID 2624761
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503
2-[3-(aminomethyl)pyridin-1-ium-1-yl]-1-(9H-fluoren-2-yl)ethanone
CID 170875559
1-(3,4-difluorophenyl)-3-piperidin-1-ylpropan-1-one
CID 58514245

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone (CID 8773426) is 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone is O=C(C[n+]1cccc(O)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone?
The InChIKey is GTLDCRIPCIEKIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H9F2NO2/c14-11-4-3-9(6-12(11)15)13(18)8-16-5-1-2-10(17)7-16/h1-7H,8H2/p+1.
What are the key properties of 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone?
1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone has a molecular weight of 250.22 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(3-hydroxypyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8773426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).