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

C12H10Cl2F3NO3 — CID 125491695

IUPACethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)[C@@H](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/t7-/m0/s1
InChIKeyDBRFEJUTLORREV-ZETCQYMHSA-N
MW344.12 g/mol
LogP3.24
Rot. Bonds5

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

ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 125491695) has the molecular formula C12H10Cl2F3NO3 and a molecular weight of 344.12 g/mol. Its IUPAC name is ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID125491695
Molecular FormulaC12H10Cl2F3NO3
Molecular Weight344.12 g/mol
Exact Mass343.00
IUPAC Nameethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)[C@@H](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/t7-/m0/s1
InChIKeyDBRFEJUTLORREV-ZETCQYMHSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (CID 125491695) is ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)[C@@H](Cc1cnc(Cl)c(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is DBRFEJUTLORREV-ZETCQYMHSA-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/t7-/m0/s1.
What are the key properties of ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl (2S)-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 (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 125491695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).