1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one

C10H11F2NO — CID 126979999

IUPAC1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(F)ncc1F
InChIInChI=1S/C10H11F2NO/c1-6(2)3-9(14)7-4-10(12)13-5-8(7)11/h4-6H,3H2,1-2H3
InChIKeyABYKDHHEYAAGFX-UHFFFAOYSA-N
MW199.20 g/mol
LogP2.59
Rot. Bonds3

About 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one

1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one (PubChem CID 126979999) has the molecular formula C10H11F2NO and a molecular weight of 199.20 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one
PubChem CID126979999
Molecular FormulaC10H11F2NO
Molecular Weight199.20 g/mol
Exact Mass199.08
IUPAC Name1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one
SMILESCC(C)CC(=O)c1cc(F)ncc1F
InChIInChI=1S/C10H11F2NO/c1-6(2)3-9(14)7-4-10(12)13-5-8(7)11/h4-6H,3H2,1-2H3
InChIKeyABYKDHHEYAAGFX-UHFFFAOYSA-N
XLogP2.59
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.20
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(2,5-difluoro-4-pyridinyl)propan-1-one
CID 84660437
1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one
CID 130542149
1-(5-ethoxy-2-fluorophenyl)-3-methylbutan-1-one
CID 83988127
1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-one
CID 83988101
1-(6-fluoro-1,3-benzodioxol-5-yl)-3-methylbutan-1-one
CID 83988178
1-(5-bromo-3-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62379385
1-(3,5-difluoro-4-hydroxyphenyl)-3-methylbutan-1-one
CID 81268248
3-methyl-1-(2,4,5-trihydroxyphenyl)butan-1-one
CID 15489187
1-(2-bromo-3,4-difluorophenyl)-3-methylbutan-1-one
CID 107537908
1-(3-chloro-5-fluoro-2-hydroxyphenyl)-3-methylbutan-1-one
CID 62380855
7-fluoro-6-(3-methylbutanoyl)-3,4-dihydro-1H-quinolin-2-one
CID 43457554
propan-2-yl 5-amino-2-fluoropyridine-4-carboxylate
CID 133057091

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one?
The IUPAC name of 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one (CID 126979999) is 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one?
The canonical SMILES for 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one is CC(C)CC(=O)c1cc(F)ncc1F.
What is the InChIKey of 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one?
The InChIKey is ABYKDHHEYAAGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO/c1-6(2)3-9(14)7-4-10(12)13-5-8(7)11/h4-6H,3H2,1-2H3.
What are the key properties of 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one?
1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one has a molecular weight of 199.20 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one is sourced from PubChem (CID 126979999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).