methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate

C12H11ClF3NO5 — CID 154933424

IUPACmethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate
SMILESCOC(=O)C(C(=O)c1ccc(Cl)nc1C(F)(F)F)C(O)OC
InChIInChI=1S/C12H11ClF3NO5/c1-21-10(19)7(11(20)22-2)8(18)5-3-4-6(13)17-9(5)12(14,15)16/h3-4,7,10,19H,1-2H3
InChIKeyIVBJNNCXLJMBMV-UHFFFAOYSA-N
MW341.67 g/mol
LogP1.69
Rot. Bonds5

About methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate

methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate (PubChem CID 154933424) has the molecular formula C12H11ClF3NO5 and a molecular weight of 341.67 g/mol. Its IUPAC name is methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate
PubChem CID154933424
Molecular FormulaC12H11ClF3NO5
Molecular Weight341.67 g/mol
Exact Mass341.03
IUPAC Namemethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate
SMILESCOC(=O)C(C(=O)c1ccc(Cl)nc1C(F)(F)F)C(O)OC
InChIInChI=1S/C12H11ClF3NO5/c1-21-10(19)7(11(20)22-2)8(18)5-3-4-6(13)17-9(5)12(14,15)16/h3-4,7,10,19H,1-2H3
InChIKeyIVBJNNCXLJMBMV-UHFFFAOYSA-N
XLogP1.69
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.67
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate?
The IUPAC name of methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate (CID 154933424) is methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate.
What is the SMILES notation for methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate?
The canonical SMILES for methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate is COC(=O)C(C(=O)c1ccc(Cl)nc1C(F)(F)F)C(O)OC.
What is the InChIKey of methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate?
The InChIKey is IVBJNNCXLJMBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO5/c1-21-10(19)7(11(20)22-2)8(18)5-3-4-6(13)17-9(5)12(14,15)16/h3-4,7,10,19H,1-2H3.
What are the key properties of methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate?
methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate has a molecular weight of 341.67 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]-3-hydroxy-3-methoxypropanoate is sourced from PubChem (CID 154933424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).