ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate

C11H11ClF3NO4 — CID 171866757

IUPACethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO4/c1-2-20-10(19)8(18)7(17)5-3-6(11(13,14)15)9(12)16-4-5/h3-4,7-8,17-18H,2H2,1H3
InChIKeySFUMLBFFJUDVTK-UHFFFAOYSA-N
MW313.66 g/mol
LogP1.71
Rot. Bonds4

About ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate

ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate (PubChem CID 171866757) has the molecular formula C11H11ClF3NO4 and a molecular weight of 313.66 g/mol. Its IUPAC name is ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
PubChem CID171866757
Molecular FormulaC11H11ClF3NO4
Molecular Weight313.66 g/mol
Exact Mass313.03
IUPAC Nameethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H11ClF3NO4/c1-2-20-10(19)8(18)7(17)5-3-6(11(13,14)15)9(12)16-4-5/h3-4,7-8,17-18H,2H2,1H3
InChIKeySFUMLBFFJUDVTK-UHFFFAOYSA-N
XLogP1.71
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.66
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(2-chloropyrimidin-5-yl)-2,3-dihydroxypropanoate
CID 118141576
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
ethyl 2,3-dihydroxy-3-(2-methoxypyrimidin-5-yl)propanoate
CID 171865797
ethyl 3-(3-amino-5-chloro-2-pyridinyl)-2,3-dihydroxypropanoate
CID 171865754
methyl 2-amino-5-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)pyridine-3-carboxylate
CID 171866731
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl 2,3-dihydroxy-3-[5-(trifluoromethyl)-2-pyridinyl]propanoate
CID 171866505
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)propanoate
CID 171866256
ethyl 4-(5-amino-6-chloro-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897024
ethyl 2,3-dihydroxy-3-(2-imidazol-1-ylpyrimidin-5-yl)propanoate
CID 171866849
ethyl 3-[3-bromo-5-(trifluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171867382

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate (CID 171866757) is ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cnc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate?
The InChIKey is SFUMLBFFJUDVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO4/c1-2-20-10(19)8(18)7(17)5-3-6(11(13,14)15)9(12)16-4-5/h3-4,7-8,17-18H,2H2,1H3.
What are the key properties of ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate?
ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate has a molecular weight of 313.66 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxypropanoate is sourced from PubChem (CID 171866757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).