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

C12H11ClF3NO3 — CID 122439971

IUPACethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)nc1)C(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3/c1-2-20-11(19)8(10(18)12(14,15)16)5-7-3-4-9(13)17-6-7/h3-4,6,8H,2,5H2,1H3
InChIKeyVUKKBIMMGMIURO-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.59
Rot. Bonds5

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

ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 122439971) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID122439971
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Nameethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)nc1)C(=O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO3/c1-2-20-11(19)8(10(18)12(14,15)16)5-7-3-4-9(13)17-6-7/h3-4,6,8H,2,5H2,1H3
InChIKeyVUKKBIMMGMIURO-UHFFFAOYSA-N
XLogP2.59
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.59
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (CID 122439971) is ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)C(Cc1ccc(Cl)nc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is VUKKBIMMGMIURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO3/c1-2-20-11(19)8(10(18)12(14,15)16)5-7-3-4-9(13)17-6-7/h3-4,6,8H,2,5H2,1H3.
What are the key properties of ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 309.67 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 122439971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).