ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate

C12H13F3O4 — CID 62393974

IUPACethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CC(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10,16H,2,7H2,1H3
InChIKeyXNYJVYHJEQLWBB-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.57
Rot. Bonds5

About ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate

ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 62393974) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID62393974
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Nameethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)CC(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C12H13F3O4/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10,16H,2,7H2,1H3
InChIKeyXNYJVYHJEQLWBB-UHFFFAOYSA-N
XLogP2.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
2-ethoxy-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 79566446
ethyl (3R)-3-amino-2-fluoro-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171242242
5-hydroxy-3-methyl-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 62941484
3-amino-1-[4-(trifluoromethoxy)phenyl]butan-1-ol
CID 81463053
methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 62393974) is ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)CC(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is XNYJVYHJEQLWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-2-18-11(17)7-10(16)8-3-5-9(6-4-8)19-12(13,14)15/h3-6,10,16H,2,7H2,1H3.
What are the key properties of ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate?
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 278.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 62393974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).