2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate

C12H11F4NO3 — CID 126834056

IUPAC2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate
SMILESO=C(CCC(=O)c1cccnc1)OCC(F)(F)C(F)F
InChIInChI=1S/C12H11F4NO3/c13-11(14)12(15,16)7-20-10(19)4-3-9(18)8-2-1-5-17-6-8/h1-2,5-6,11H,3-4,7H2
InChIKeyKWYJAJJSFLACGL-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.49
Rot. Bonds7

About 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate

2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate (PubChem CID 126834056) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate.

Molecular Properties

Compound Name2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate
PubChem CID126834056
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate
SMILESO=C(CCC(=O)c1cccnc1)OCC(F)(F)C(F)F
InChIInChI=1S/C12H11F4NO3/c13-11(14)12(15,16)7-20-10(19)4-3-9(18)8-2-1-5-17-6-8/h1-2,5-6,11H,3-4,7H2
InChIKeyKWYJAJJSFLACGL-UHFFFAOYSA-N
XLogP2.49
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-oxo-4-pyridin-3-ylbutanoate
CID 15913004
4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;hydrochloride
CID 163330137
4-oxo-4-pyridin-3-yl-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]butanamide
CID 110622852
7,7-diamino-1-pyridin-3-ylheptan-1-one
CID 142992432
3-oxo-3-pyridin-3-ylpropanehydrazide
CID 150015439
1-pyridin-3-ylpentan-1-one
CID 12648543
pyridine-3-carbohydrazide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 161305630
methyl 2-hydroxy-4-oxo-4-pyridin-3-ylbutanoate
CID 21058132
7,7-dimethyl-1-pyridin-3-yloctane-1,6-dione
CID 157216244
tert-butyl 3-oxo-3-pyridin-3-ylpropanoate
CID 22925074
1-(4-hydroxy-3,5-dimethoxyphenyl)-4-pyridin-3-ylbutane-1,4-dione
CID 90371023
2,2-diamino-1-pyridin-3-ylethanone
CID 174594045

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate?
The IUPAC name of 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate (CID 126834056) is 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate.
What is the SMILES notation for 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate?
The canonical SMILES for 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate is O=C(CCC(=O)c1cccnc1)OCC(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate?
The InChIKey is KWYJAJJSFLACGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c13-11(14)12(15,16)7-20-10(19)4-3-9(18)8-2-1-5-17-6-8/h1-2,5-6,11H,3-4,7H2.
What are the key properties of 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate?
2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate has a molecular weight of 293.22 g/mol, XLogP of 2.49, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoropropyl 4-oxo-4-pyridin-3-ylbutanoate is sourced from PubChem (CID 126834056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).