ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate

C16H16Cl2F3NO3 — CID 7074899

IUPACethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)C/C=N/CC(F)(F)F
InChIInChI=1S/C16H16Cl2F3NO3/c1-2-25-15(24)12(7-10-3-4-11(17)8-13(10)18)14(23)5-6-22-9-16(19,20)21/h3-4,6,8,12H,2,5,7,9H2,1H3/b22-6+/t12-/m0/s1
InChIKeyYXRPQHHCJZZHIM-LJOWRFOMSA-N
MW398.21 g/mol
LogP4.31
Rot. Bonds8

About ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate

ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate (PubChem CID 7074899) has the molecular formula C16H16Cl2F3NO3 and a molecular weight of 398.21 g/mol. Its IUPAC name is ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate
PubChem CID7074899
Molecular FormulaC16H16Cl2F3NO3
Molecular Weight398.21 g/mol
Exact Mass397.05
IUPAC Nameethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate
SMILESCCOC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)C/C=N/CC(F)(F)F
InChIInChI=1S/C16H16Cl2F3NO3/c1-2-25-15(24)12(7-10-3-4-11(17)8-13(10)18)14(23)5-6-22-9-16(19,20)21/h3-4,6,8,12H,2,5,7,9H2,1H3/b22-6+/t12-/m0/s1
InChIKeyYXRPQHHCJZZHIM-LJOWRFOMSA-N
XLogP4.31
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.21
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate 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 (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate?
The IUPAC name of ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate (CID 7074899) is ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate.
What is the SMILES notation for ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate?
The canonical SMILES for ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate is CCOC(=O)[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)C/C=N/CC(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate?
The InChIKey is YXRPQHHCJZZHIM-LJOWRFOMSA-N. The full InChI is InChI=1S/C16H16Cl2F3NO3/c1-2-25-15(24)12(7-10-3-4-11(17)8-13(10)18)14(23)5-6-22-9-16(19,20)21/h3-4,6,8,12H,2,5,7,9H2,1H3/b22-6+/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate?
ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate has a molecular weight of 398.21 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2,4-dichlorophenyl)methyl]-3-oxo-5-(2,2,2-trifluoroethylimino)pentanoate is sourced from PubChem (CID 7074899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).