3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one

C13H18FNO3 — CID 112583457

IUPAC3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
SMILESCCOC(OCC)C(C)C(=O)c1ccc(F)cn1
InChIInChI=1S/C13H18FNO3/c1-4-17-13(18-5-2)9(3)12(16)11-7-6-10(14)8-15-11/h6-9,13H,4-5H2,1-3H3
InChIKeyPWLKRXYIRZETLL-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.44
Rot. Bonds7

About 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one

3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one (PubChem CID 112583457) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
PubChem CID112583457
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
SMILESCCOC(OCC)C(C)C(=O)c1ccc(F)cn1
InChIInChI=1S/C13H18FNO3/c1-4-17-13(18-5-2)9(3)12(16)11-7-6-10(14)8-15-11/h6-9,13H,4-5H2,1-3H3
InChIKeyPWLKRXYIRZETLL-UHFFFAOYSA-N
XLogP2.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 58180918
ethyl 5-fluoropyridine-2-carboxylate
CID 10986675
1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione
CID 112583432
2-(1-ethoxyethenyl)-5-fluoropyridine
CID 90409536
N-(1-aminopropan-2-yl)-5-fluoro-N-methylpyridine-2-carboxamide
CID 104643248
ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate
CID 79713225
3-[ethyl(2-methoxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 112586213
3-[(5-fluoropyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 104638404
N-(3-chlorobutyl)-5-fluoropyridine-2-carboxamide
CID 104643146
5-(18F)fluoropyridine-2-carboxamide
CID 11607925
3-[2-(dimethylamino)ethyl-propylamino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 115941018
1-(5-fluoro-2-pyridinyl)-3-[4-(methoxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 115941070

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one?
The IUPAC name of 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one (CID 112583457) is 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one.
What is the SMILES notation for 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one?
The canonical SMILES for 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one is CCOC(OCC)C(C)C(=O)c1ccc(F)cn1.
What is the InChIKey of 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one?
The InChIKey is PWLKRXYIRZETLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-4-17-13(18-5-2)9(3)12(16)11-7-6-10(14)8-15-11/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one?
3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one has a molecular weight of 255.29 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one is sourced from PubChem (CID 112583457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).