ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate

C12H10Cl2F3NO3 — CID 122439965

IUPACethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cnc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C12H10Cl2F3NO3/c1-2-21-11(20)7(9(19)12(15,16)17)3-6-4-8(13)10(14)18-5-6/h4-5,7H,2-3H2,1H3
InChIKeyDBRFEJUTLORREV-UHFFFAOYSA-N
MW344.12 g/mol
LogP3.24
Rot. Bonds5

About ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate

ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 122439965) has the molecular formula C12H10Cl2F3NO3 and a molecular weight of 344.12 g/mol. Its IUPAC name is ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID122439965
Molecular FormulaC12H10Cl2F3NO3
Molecular Weight344.12 g/mol
Exact Mass343.00
IUPAC Nameethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1cnc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C12H10Cl2F3NO3/c1-2-21-11(20)7(9(19)12(15,16)17)3-6-4-8(13)10(14)18-5-6/h4-5,7H,2-3H2,1H3
InChIKeyDBRFEJUTLORREV-UHFFFAOYSA-N
XLogP3.24
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (CID 122439965) is ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(Cc1cnc(Cl)c(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is DBRFEJUTLORREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2F3NO3/c1-2-21-11(20)7(9(19)12(15,16)17)3-6-4-8(13)10(14)18-5-6/h4-5,7H,2-3H2,1H3.
What are the key properties of ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 344.12 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 122439965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).