ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate

C12H10F3NO4 — CID 58955791

IUPACethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C12H10F3NO4/c1-2-20-11(19)8-5-7(3-4-16-8)9(17)6-10(18)12(13,14)15/h3-5H,2,6H2,1H3
InChIKeyIIQLNOZKVRUGQC-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.96
Rot. Bonds5

About ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate

ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate (PubChem CID 58955791) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate
PubChem CID58955791
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Nameethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(C(=O)CC(=O)C(F)(F)F)ccn1
InChIInChI=1S/C12H10F3NO4/c1-2-20-11(19)8-5-7(3-4-16-8)9(17)6-10(18)12(13,14)15/h3-5H,2,6H2,1H3
InChIKeyIIQLNOZKVRUGQC-UHFFFAOYSA-N
XLogP1.96
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-ethoxycarbonylpyridine-4-carboxylic acid;2-propan-2-yloxycarbonylpyridine-4-carboxylic acid
CID 145150631
ethane;ethyl 4-(trifluoromethylsulfonyloxy)pyridine-2-carboxylate
CID 153359412
ethyl 4-acetylpyridine-2-carboxylate;ethyl 4-(2-hydroxypropan-2-yl)pyridine-2-carboxylate;4-(2-hydroxypropan-2-yl)pyridine-2-carboxylic acid;1-pyridin-4-ylethanone
CID 158019087
ethyl 4-(4-ethoxyphenyl)pyridine-2-carboxylate
CID 162649952
1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutane-1,3-dione
CID 129319908
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001
ethyl 4-methylpyridine-2-carboxylate;ethyl 5-methylpyridine-2-carboxylate
CID 158456566
ethyl pyridine-2-carboxylate
CID 17307
bis(2-methylprop-2-enyl) pyridine-2,4-dicarboxylate
CID 86807799
ethyl 3-(2-methylsulfanyl-4-pyridinyl)-3-oxopropanoate
CID 169291384
2-amino-3-(2-ethoxycarbonyl-4-pyridinyl)propanoic acid
CID 90034851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate (CID 58955791) is ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate is CCOC(=O)c1cc(C(=O)CC(=O)C(F)(F)F)ccn1.
What is the InChIKey of ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate?
The InChIKey is IIQLNOZKVRUGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c1-2-20-11(19)8-5-7(3-4-16-8)9(17)6-10(18)12(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate?
ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate has a molecular weight of 289.21 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4,4-trifluoro-3-oxobutanoyl)pyridine-2-carboxylate is sourced from PubChem (CID 58955791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).