ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate

C13H15F3O3 — CID 66290861

IUPACethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(O)C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-3-19-12(18)11(17)8(2)9-5-4-6-10(7-9)13(14,15)16/h4-8,11,17H,3H2,1-2H3
InChIKeyQKSXAKRJBDDUMV-UHFFFAOYSA-N
MW276.25 g/mol
LogP2.73
Rot. Bonds4

About ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate

ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate (PubChem CID 66290861) has the molecular formula C13H15F3O3 and a molecular weight of 276.25 g/mol. Its IUPAC name is ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
PubChem CID66290861
Molecular FormulaC13H15F3O3
Molecular Weight276.25 g/mol
Exact Mass276.10
IUPAC Nameethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
SMILESCCOC(=O)C(O)C(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O3/c1-3-19-12(18)11(17)8(2)9-5-4-6-10(7-9)13(14,15)16/h4-8,11,17H,3H2,1-2H3
InChIKeyQKSXAKRJBDDUMV-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
CID 60723433
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
ethyl 2-[3-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117353293
ethyl 3-(3,4-difluorophenyl)-2-hydroxybutanoate
CID 66287955
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]ethanehydrazonate
CID 70376561
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
4-[3-(trifluoromethyl)phenyl]pentan-2-ol
CID 64718997
1-bromo-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 59713016
4-amino-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66099186
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate (CID 66290861) is ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate is CCOC(=O)C(O)C(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate?
The InChIKey is QKSXAKRJBDDUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O3/c1-3-19-12(18)11(17)8(2)9-5-4-6-10(7-9)13(14,15)16/h4-8,11,17H,3H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate?
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate has a molecular weight of 276.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 66290861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).