ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate

C12H11F5O3 — CID 60723433

IUPACethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F5O3/c1-2-20-10(19)11(13,14)9(18)7-4-3-5-8(6-7)12(15,16)17/h3-6,9,18H,2H2,1H3
InChIKeyZWGLRQMKYHBXMT-UHFFFAOYSA-N
MW298.21 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate

ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate (PubChem CID 60723433) has the molecular formula C12H11F5O3 and a molecular weight of 298.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
PubChem CID60723433
Molecular FormulaC12H11F5O3
Molecular Weight298.21 g/mol
Exact Mass298.06
IUPAC Nameethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(F)(F)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F5O3/c1-2-20-10(19)11(13,14)9(18)7-4-3-5-8(6-7)12(15,16)17/h3-6,9,18H,2H2,1H3
InChIKeyZWGLRQMKYHBXMT-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.21
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
ethyl 2-bromo-2-[3-(trifluoromethyl)phenyl]acetate
CID 12717579
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
ethyl 2-[1-[3-(trifluoromethyl)phenyl]ethylamino]propanoate
CID 61498388
ethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]-2,2-difluoropropanoate;hydrochloride
CID 171239012
diethyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 53401794
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
ethyl 2-[3-(2-fluoropropan-2-yl)phenyl]-2-hydroxyacetate
CID 117353293
ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate (CID 60723433) is ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(F)(F)C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ZWGLRQMKYHBXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F5O3/c1-2-20-10(19)11(13,14)9(18)7-4-3-5-8(6-7)12(15,16)17/h3-6,9,18H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate?
ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate has a molecular weight of 298.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 60723433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).