2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid

C9H7F2NO3 — CID 130501679

IUPAC2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid
SMILESCc1ccnc(C(=O)C(F)(F)C(=O)O)c1
InChIInChI=1S/C9H7F2NO3/c1-5-2-3-12-6(4-5)7(13)9(10,11)8(14)15/h2-4H,1H3,(H,14,15)
InChIKeyGJOKEOKDBZSQJF-UHFFFAOYSA-N
MW215.16 g/mol
LogP1.29
Rot. Bonds3

About 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid

2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid (PubChem CID 130501679) has the molecular formula C9H7F2NO3 and a molecular weight of 215.16 g/mol. Its IUPAC name is 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid
PubChem CID130501679
Molecular FormulaC9H7F2NO3
Molecular Weight215.16 g/mol
Exact Mass215.04
IUPAC Name2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid
SMILESCc1ccnc(C(=O)C(F)(F)C(=O)O)c1
InChIInChI=1S/C9H7F2NO3/c1-5-2-3-12-6(4-5)7(13)9(10,11)8(14)15/h2-4H,1H3,(H,14,15)
InChIKeyGJOKEOKDBZSQJF-UHFFFAOYSA-N
XLogP1.29
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.16
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[methyl-(4-methylpyridine-2-carbonyl)amino]propanoic acid
CID 110836392
methyl 4-methylpyridine-2-carboxylate
CID 10920693
3,3-dimethyl-1-(4-methyl-2-pyridinyl)butan-1-one
CID 55265069
3-methyl-3-[methyl-(4-methylpyridine-2-carbonyl)amino]butanoic acid
CID 110836401
4-methyl-N-sulfanylpyridine-2-carboxamide
CID 91479980
2-bromo-1-(4-methyl-2-pyridinyl)propan-1-one
CID 71428246
(2S)-2-chloro-1-(4-methyl-2-pyridinyl)propan-1-one
CID 93494177
1-(4-methyl-2-pyridinyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 63841534
1-(4-methyl-2-pyridinyl)-2-pyridin-1-ium-1-ylethanone
CID 71350036
2-(4-fluorophenyl)-1-(4-methyl-2-pyridinyl)ethanone
CID 63840220
N-(4-fluorophenyl)-4-methylpyridine-2-carboxamide
CID 110858652
benzoic acid;2-fluoro-4-methylpyridine
CID 174435105

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid?
The IUPAC name of 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid (CID 130501679) is 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid?
The canonical SMILES for 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid is Cc1ccnc(C(=O)C(F)(F)C(=O)O)c1.
What is the InChIKey of 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid?
The InChIKey is GJOKEOKDBZSQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO3/c1-5-2-3-12-6(4-5)7(13)9(10,11)8(14)15/h2-4H,1H3,(H,14,15).
What are the key properties of 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid?
2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid has a molecular weight of 215.16 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-(4-methyl-2-pyridinyl)-3-oxopropanoic acid is sourced from PubChem (CID 130501679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).