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

C19H14F2NO+ — CID 8876236

IUPAC1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1cccc(-c2ccccc2)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2NO/c20-17-9-8-15(11-18(17)21)19(23)13-22-10-4-7-16(12-22)14-5-2-1-3-6-14/h1-12H,13H2/q+1
InChIKeyUSSREQBWLKRVAY-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.80
Rot. Bonds4

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

1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone (PubChem CID 8876236) has the molecular formula C19H14F2NO+ and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone
PubChem CID8876236
Molecular FormulaC19H14F2NO+
Molecular Weight310.32 g/mol
Exact Mass310.10
IUPAC Name1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone
SMILESO=C(C[n+]1cccc(-c2ccccc2)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C19H14F2NO/c20-17-9-8-15(11-18(17)21)19(23)13-22-10-4-7-16(12-22)14-5-2-1-3-6-14/h1-12H,13H2/q+1
InChIKeyUSSREQBWLKRVAY-UHFFFAOYSA-N
XLogP3.80
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-hydroxypyridin-1-ium-1-yl)ethanone
CID 8773426
2-(3-chloropyridin-1-ium-1-yl)-1-phenylethanone;hydrobromide
CID 126959206
N-(3-chlorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)acetamide
CID 8876592
2-(4-aminopyridin-1-ium-1-yl)-1-(4-phenylphenyl)ethanone bromide
CID 46786462
2-(3-phenylpyridin-1-ium-1-yl)-N-propan-2-ylacetamide
CID 8876238
2-[3-(5-methyl-1H-pyrazol-3-yl)pyridin-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
CID 21104718
1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide bromide
CID 23007432
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488
3-phenyl-1-[2-(3-phenylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium ditetrafluoroborate
CID 11519119
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
1-[2-(2-fluorophenyl)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 8831503

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone (CID 8876236) is 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone is O=C(C[n+]1cccc(-c2ccccc2)c1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone?
The InChIKey is USSREQBWLKRVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2NO/c20-17-9-8-15(11-18(17)21)19(23)13-22-10-4-7-16(12-22)14-5-2-1-3-6-14/h1-12H,13H2/q+1.
What are the key properties of 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone?
1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone has a molecular weight of 310.32 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(3-phenylpyridin-1-ium-1-yl)ethanone is sourced from PubChem (CID 8876236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).