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

C12H11ClF3NO3 — CID 125492005

IUPACethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)[C@@H](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/t8-/m0/s1
InChIKeyVUKKBIMMGMIURO-QMMMGPOBSA-N
MW309.67 g/mol
LogP2.59
Rot. Bonds5

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

ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 125492005) has the molecular formula C12H11ClF3NO3 and a molecular weight of 309.67 g/mol. Its IUPAC name is ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID125492005
Molecular FormulaC12H11ClF3NO3
Molecular Weight309.67 g/mol
Exact Mass309.04
IUPAC Nameethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCOC(=O)[C@@H](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/t8-/m0/s1
InChIKeyVUKKBIMMGMIURO-QMMMGPOBSA-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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Related Compounds

ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
ethyl (2S)-2-[(5,6-dichloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125491695
ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10615301
dimethyl 2-[(6-chloro-3-pyridinyl)methyl]propanedioate
CID 103972363
ethyl 3-(6-chloro-3-pyridinyl)-2-diethoxyphosphorylpropanoate
CID 58944751
3-ethoxy-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propanoic acid
CID 103973539
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
ethyl (2R)-2-(6-chloro-3-pyridinyl)propanoate
CID 124564561
ethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4,4,5,5,5-pentafluoro-3-oxopentanoate
CID 121484902
2-[(6-chloro-3-pyridinyl)methyl]butanoic acid
CID 83067082
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640
diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
CID 165343935

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (CID 125492005) is ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is CCOC(=O)[C@@H](Cc1ccc(Cl)nc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is VUKKBIMMGMIURO-QMMMGPOBSA-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/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl (2S)-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 (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 125492005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).