ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate

C12H13F3O3 — CID 11129102

IUPACethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-2-18-10(16)8-11(17,12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3
InChIKeyXAMVVSJSZHXRGP-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.39
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate

ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate (PubChem CID 11129102) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
PubChem CID11129102
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate
SMILESCCOC(=O)CC(O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-2-18-10(16)8-11(17,12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3
InChIKeyXAMVVSJSZHXRGP-UHFFFAOYSA-N
XLogP2.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate (CID 11129102) is ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate is CCOC(=O)CC(O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
The InChIKey is XAMVVSJSZHXRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-18-10(16)8-11(17,12(13,14)15)9-6-4-3-5-7-9/h3-7,17H,2,8H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate has a molecular weight of 262.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-3-phenylbutanoate is sourced from PubChem (CID 11129102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).