ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate

C11H13F2NO3 — CID 62397575

IUPACethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccncc1
InChIInChI=1S/C11H13F2NO3/c1-3-17-9(15)11(12,13)10(2,16)8-4-6-14-7-5-8/h4-7,16H,3H2,1-2H3
InChIKeyNDVUUWMRNXLBSL-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.49
Rot. Bonds4

About ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate

ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate (PubChem CID 62397575) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
PubChem CID62397575
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)C(F)(F)C(C)(O)c1ccncc1
InChIInChI=1S/C11H13F2NO3/c1-3-17-9(15)11(12,13)10(2,16)8-4-6-14-7-5-8/h4-7,16H,3H2,1-2H3
InChIKeyNDVUUWMRNXLBSL-UHFFFAOYSA-N
XLogP1.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-(4-bromophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397381
ethyl 2,2-difluoro-3-hydroxy-3-(4-methoxyphenyl)butanoate
CID 10945637
ethyl 2,2-difluoro-3-hydroxy-3-(3-methylphenyl)butanoate
CID 55071366
ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate
CID 102130111
ethyl 2-cyano-2-pyridin-4-ylpropanoate
CID 12758197
ethyl 2-(1-hydroxy-1-pyridin-4-ylethyl)pentanoate
CID 83042470
ethyl 3-(2-ethoxyphenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62397772
ethyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-difluoro-3-hydroxybutanoate
CID 62396774
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
ethyl 3-(2,4-dichlorophenyl)-2,2-difluoro-3-hydroxybutanoate
CID 62399185
ethyl 4-chloro-2,2-dimethyl-4-pyridin-4-ylbutanoate
CID 59741509
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate (CID 62397575) is ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate is CCOC(=O)C(F)(F)C(C)(O)c1ccncc1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate?
The InChIKey is NDVUUWMRNXLBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-3-17-9(15)11(12,13)10(2,16)8-4-6-14-7-5-8/h4-7,16H,3H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate?
ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate has a molecular weight of 245.22 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 62397575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).