dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate

C11H9ClF3NO4 — CID 1490205

IUPACdimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3NO4/c1-19-9(17)7(10(18)20-2)8-6(12)3-5(4-16-8)11(13,14)15/h3-4,7H,1-2H3
InChIKeyHITBMJZLAOGWTA-UHFFFAOYSA-N
MW311.64 g/mol
LogP2.18
Rot. Bonds3

About dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate

dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate (PubChem CID 1490205) has the molecular formula C11H9ClF3NO4 and a molecular weight of 311.64 g/mol. Its IUPAC name is dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
PubChem CID1490205
Molecular FormulaC11H9ClF3NO4
Molecular Weight311.64 g/mol
Exact Mass311.02
IUPAC Namedimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H9ClF3NO4/c1-19-9(17)7(10(18)20-2)8-6(12)3-5(4-16-8)11(13,14)15/h3-4,7H,1-2H3
InChIKeyHITBMJZLAOGWTA-UHFFFAOYSA-N
XLogP2.18
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The IUPAC name of dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate (CID 1490205) is dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate is COC(=O)C(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The InChIKey is HITBMJZLAOGWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3NO4/c1-19-9(17)7(10(18)20-2)8-6(12)3-5(4-16-8)11(13,14)15/h3-4,7H,1-2H3.
What are the key properties of dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate has a molecular weight of 311.64 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate is sourced from PubChem (CID 1490205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).