diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate

C17H18BrF3O5 — CID 168863830

IUPACdiethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C17H18BrF3O5/c1-3-25-15(23)14(16(24)26-4-2)12(17(19,20)21)9-13(22)10-5-7-11(18)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyRUDKAHKMZSEGMJ-LBPRGKRZSA-N
MW439.22 g/mol
LogP3.94
Rot. Bonds8

About diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate

diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate (PubChem CID 168863830) has the molecular formula C17H18BrF3O5 and a molecular weight of 439.22 g/mol. Its IUPAC name is diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate
PubChem CID168863830
Molecular FormulaC17H18BrF3O5
Molecular Weight439.22 g/mol
Exact Mass438.03
IUPAC Namediethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C17H18BrF3O5/c1-3-25-15(23)14(16(24)26-4-2)12(17(19,20)21)9-13(22)10-5-7-11(18)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyRUDKAHKMZSEGMJ-LBPRGKRZSA-N
XLogP3.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.22
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate?
The IUPAC name of diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate (CID 168863830) is diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](CC(=O)c1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate?
The InChIKey is RUDKAHKMZSEGMJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrF3O5/c1-3-25-15(23)14(16(24)26-4-2)12(17(19,20)21)9-13(22)10-5-7-11(18)8-6-10/h5-8,12,14H,3-4,9H2,1-2H3/t12-/m0/s1.
What are the key properties of diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate?
diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate has a molecular weight of 439.22 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S)-4-(4-bromophenyl)-1,1,1-trifluoro-4-oxobutan-2-yl]propanedioate is sourced from PubChem (CID 168863830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).