dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate

C12H9ClF3NO5 — CID 146657550

IUPACdimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(=O)c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO5/c1-21-10(19)7(11(20)22-2)8(18)5-3-4-6(13)17-9(5)12(14,15)16/h3-4,7H,1-2H3
InChIKeyUQKPEDPRFMAPBX-UHFFFAOYSA-N
MW339.65 g/mol
LogP1.90
Rot. Bonds4

About dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate

dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate (PubChem CID 146657550) has the molecular formula C12H9ClF3NO5 and a molecular weight of 339.65 g/mol. Its IUPAC name is dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate
PubChem CID146657550
Molecular FormulaC12H9ClF3NO5
Molecular Weight339.65 g/mol
Exact Mass339.01
IUPAC Namedimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(=O)c1ccc(Cl)nc1C(F)(F)F
InChIInChI=1S/C12H9ClF3NO5/c1-21-10(19)7(11(20)22-2)8(18)5-3-4-6(13)17-9(5)12(14,15)16/h3-4,7H,1-2H3
InChIKeyUQKPEDPRFMAPBX-UHFFFAOYSA-N
XLogP1.90
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 51.90
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate?
The IUPAC name of dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate (CID 146657550) is dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate.
What is the SMILES notation for dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate?
The canonical SMILES for dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate is COC(=O)C(C(=O)OC)C(=O)c1ccc(Cl)nc1C(F)(F)F.
What is the InChIKey of dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate?
The InChIKey is UQKPEDPRFMAPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO5/c1-21-10(19)7(11(20)22-2)8(18)5-3-4-6(13)17-9(5)12(14,15)16/h3-4,7H,1-2H3.
What are the key properties of dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate?
dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate has a molecular weight of 339.65 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-chloro-2-(trifluoromethyl)pyridine-3-carbonyl]propanedioate is sourced from PubChem (CID 146657550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).