1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one

C9H7F2NO — CID 130542149

IUPAC1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(F)ncc1F
InChIInChI=1S/C9H7F2NO/c1-5(2)9(13)6-3-8(11)12-4-7(6)10/h3-4H,1H2,2H3
InChIKeyZJEASWRLOZVGDC-UHFFFAOYSA-N
MW183.16 g/mol
LogP2.12
Rot. Bonds2

About 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one

1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one (PubChem CID 130542149) has the molecular formula C9H7F2NO and a molecular weight of 183.16 g/mol. Its IUPAC name is 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one
PubChem CID130542149
Molecular FormulaC9H7F2NO
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(F)ncc1F
InChIInChI=1S/C9H7F2NO/c1-5(2)9(13)6-3-8(11)12-4-7(6)10/h3-4H,1H2,2H3
InChIKeyZJEASWRLOZVGDC-UHFFFAOYSA-N
XLogP2.12
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-difluoro-4-pyridinyl)-3-methylbutan-1-one
CID 126979999
2-amino-1-(2,5-difluoro-4-pyridinyl)propan-1-one
CID 84660437
1-(2-fluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781038
1-(2-bromo-5-fluoro-4-pyridinyl)ethanone
CID 25222946
(3-bromo-4-methylphenyl)-(2,5-difluoro-4-pyridinyl)methanone
CID 112756042
1-(2-amino-5-chloro-3-pyridinyl)-2-methylprop-2-en-1-one
CID 103446437
1-[5-fluoro-2-(methylamino)-4-pyridinyl]ethanone
CID 144842704
1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one
CID 19760770
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
(2,5-difluoro-4-pyridinyl)-trimethylsilane
CID 11298395
2-fluoro-6-(2-methylprop-2-enoyl)benzonitrile
CID 130136976
(E)-N-[(2,5-difluoro-4-pyridinyl)methyl]-2-methylbut-2-enamide
CID 155778817

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one (CID 130542149) is 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cc(F)ncc1F.
What is the InChIKey of 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one?
The InChIKey is ZJEASWRLOZVGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO/c1-5(2)9(13)6-3-8(11)12-4-7(6)10/h3-4H,1H2,2H3.
What are the key properties of 1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one?
1-(2,5-difluoro-4-pyridinyl)-2-methylprop-2-en-1-one has a molecular weight of 183.16 g/mol, XLogP of 2.12, 2 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)-2-methylprop-2-en-1-one is sourced from PubChem (CID 130542149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).