ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

C11H9BrClF3O3 — CID 91926224

IUPACethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1cc(Cl)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C11H9BrClF3O3/c1-2-19-9(17)10(18,11(14,15)16)6-3-7(12)5-8(13)4-6/h3-5,18H,2H2,1H3
InChIKeyQHHJYGIKBIZOIP-UHFFFAOYSA-N
MW361.54 g/mol
LogP3.42
Rot. Bonds3

About ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 91926224) has the molecular formula C11H9BrClF3O3 and a molecular weight of 361.54 g/mol. Its IUPAC name is ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID91926224
Molecular FormulaC11H9BrClF3O3
Molecular Weight361.54 g/mol
Exact Mass359.94
IUPAC Nameethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1cc(Cl)cc(Br)c1)C(F)(F)F
InChIInChI=1S/C11H9BrClF3O3/c1-2-19-9(17)10(18,11(14,15)16)6-3-7(12)5-8(13)4-6/h3-5,18H,2H2,1H3
InChIKeyQHHJYGIKBIZOIP-UHFFFAOYSA-N
XLogP3.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.54
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 91926224) is ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1cc(Cl)cc(Br)c1)C(F)(F)F.
What is the InChIKey of ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is QHHJYGIKBIZOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF3O3/c1-2-19-9(17)10(18,11(14,15)16)6-3-7(12)5-8(13)4-6/h3-5,18H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 361.54 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-5-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 91926224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).