ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate

C12H10BrF3O4 — CID 26985150

IUPACethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Br)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H10BrF3O4/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)20-12(14,15)16/h3-6,9H,2H2,1H3/t9-/m1/s1
InChIKeyQEGXHSMWWKDYHD-SECBINFHSA-N
MW355.11 g/mol
LogP3.09
Rot. Bonds5

About ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate

ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 26985150) has the molecular formula C12H10BrF3O4 and a molecular weight of 355.11 g/mol. Its IUPAC name is ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID26985150
Molecular FormulaC12H10BrF3O4
Molecular Weight355.11 g/mol
Exact Mass353.97
IUPAC Nameethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Br)C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H10BrF3O4/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)20-12(14,15)16/h3-6,9H,2H2,1H3/t9-/m1/s1
InChIKeyQEGXHSMWWKDYHD-SECBINFHSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.11
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-(2-bromo-3-ethoxy-3-oxopropanoyl)benzoate
CID 155307381
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
CID 91327387
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 2-fluoro-2-[4-(trifluoromethoxy)phenoxy]acetate
CID 113497366
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
ethyl 4-(1-bromo-1,2,2,2-tetrafluoroethoxy)benzoate
CID 154730109
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
ethyl 2-[4-(trifluoromethoxy)phenyl]sulfanylpropanoate
CID 138972233
diethyl 2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanedioate
CID 3716840
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
ethane;4-(trifluoromethoxy)benzohydrazide
CID 144580536
ethyl 2-methyl-4-(trifluoromethoxy)benzoate
CID 134541854

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 26985150) is ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)[C@H](Br)C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is QEGXHSMWWKDYHD-SECBINFHSA-N. The full InChI is InChI=1S/C12H10BrF3O4/c1-2-19-11(18)9(13)10(17)7-3-5-8(6-4-7)20-12(14,15)16/h3-6,9H,2H2,1H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate?
ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 355.11 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-bromo-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 26985150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).