ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate

C12H12F4O4 — CID 79366819

IUPACethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)C(F)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H12F4O4/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)20-12(14,15)16/h3-6,9-10,17H,2H2,1H3
InChIKeySGCIVWZATUKMKZ-UHFFFAOYSA-N
MW296.22 g/mol
LogP2.52
Rot. Bonds5

About ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate

ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate (PubChem CID 79366819) has the molecular formula C12H12F4O4 and a molecular weight of 296.22 g/mol. Its IUPAC name is ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
PubChem CID79366819
Molecular FormulaC12H12F4O4
Molecular Weight296.22 g/mol
Exact Mass296.07
IUPAC Nameethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)C(F)C(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C12H12F4O4/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)20-12(14,15)16/h3-6,9-10,17H,2H2,1H3
InChIKeySGCIVWZATUKMKZ-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
ethyl 2-[2-(trifluoromethoxy)phenyl]pentanoate
CID 83043039
2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]pentanoic acid
CID 83042460
ethyl (2S,3S)-2-fluoro-3-hydroxy-3-phenylpropanoate
CID 11333326
ethyl 2,2-difluoro-2-(2-propan-2-ylphenoxy)acetate
CID 66452195
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
methyl 2-[hydroxy-[2-(trifluoromethoxy)phenyl]methyl]-3-methylbutanoate
CID 62393861
ethyl (2S,3R)-2,3-dihydroxy-3-[2-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 101421170
4-hydroxy-2,3-dimethyl-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 79413515
2-amino-4-methyl-1-[2-(trifluoromethoxy)phenyl]pentan-1-ol
CID 62762382
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
1-(1-propoxyethyl)-2-(trifluoromethoxy)benzene
CID 67813246

Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate (CID 79366819) is ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)C(F)C(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is SGCIVWZATUKMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O4/c1-2-19-11(18)9(13)10(17)7-5-3-4-6-8(7)20-12(14,15)16/h3-6,9-10,17H,2H2,1H3.
What are the key properties of ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate?
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 296.22 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 79366819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).