2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one

C13H18FNO2 — CID 116747310

IUPAC2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one
SMILESCCOC(CC)(CC)C(=O)c1ccncc1F
InChIInChI=1S/C13H18FNO2/c1-4-13(5-2,17-6-3)12(16)10-7-8-15-9-11(10)14/h7-9H,4-6H2,1-3H3
InChIKeySKRHCNBBVSVPHW-UHFFFAOYSA-N
MW239.29 g/mol
LogP3.00
Rot. Bonds6

About 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one

2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one (PubChem CID 116747310) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one.

Molecular Properties

Compound Name2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one
PubChem CID116747310
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one
SMILESCCOC(CC)(CC)C(=O)c1ccncc1F
InChIInChI=1S/C13H18FNO2/c1-4-13(5-2,17-6-3)12(16)10-7-8-15-9-11(10)14/h7-9H,4-6H2,1-3H3
InChIKeySKRHCNBBVSVPHW-UHFFFAOYSA-N
XLogP3.00
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-amino-3-pyridinyl)-2-ethoxy-2-ethylbutan-1-one
CID 116747229
2-ethoxy-2-ethyl-1-(2-fluoro-5-methylphenyl)butan-1-one
CID 116747123
2-(diethylamino)-1-(3-fluoro-4-pyridinyl)-2-methylpropan-1-one
CID 104737892
methyl 2-(3-fluoro-4-pyridinyl)-2-oxoacetate
CID 146160461
1-(3-fluoro-4-pyridinyl)-2-methyl-2-phenylpropan-1-one
CID 104737833
N-[2-ethyl-2-(hydroxymethyl)butyl]-3-fluoropyridine-4-carboxamide
CID 113331537
N-(3-carbamothioylpentan-3-yl)-3-fluoropyridine-4-carboxamide
CID 64950085
3-fluoro-N,N-dimethylpyridine-4-carboxamide
CID 64950687
N-(2,2-dimethylpropyl)-3-fluoropyridine-4-carboxamide
CID 115646049
1-(3-fluoro-4-pyridinyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599190
3-amino-1-(3-fluoro-4-pyridinyl)pentan-1-one
CID 116609051
2-(aminomethyl)-1-(3-fluoro-4-pyridinyl)butan-1-one
CID 116575121

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one?
The IUPAC name of 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one (CID 116747310) is 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one.
What is the SMILES notation for 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one?
The canonical SMILES for 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one is CCOC(CC)(CC)C(=O)c1ccncc1F.
What is the InChIKey of 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one?
The InChIKey is SKRHCNBBVSVPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-4-13(5-2,17-6-3)12(16)10-7-8-15-9-11(10)14/h7-9H,4-6H2,1-3H3.
What are the key properties of 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one?
2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one has a molecular weight of 239.29 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-ethyl-1-(3-fluoro-4-pyridinyl)butan-1-one is sourced from PubChem (CID 116747310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).