ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate

C15H13F3O3 — CID 12060174

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(O)(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C15H13F3O3/c1-2-21-13(19)14(20,15(16,17)18)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,20H,2H2,1H3
InChIKeyOPSBKMGLRIUPJF-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.15
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate (PubChem CID 12060174) has the molecular formula C15H13F3O3 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
PubChem CID12060174
Molecular FormulaC15H13F3O3
Molecular Weight298.26 g/mol
Exact Mass298.08
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate
SMILESCCOC(=O)C(O)(c1cccc2ccccc12)C(F)(F)F
InChIInChI=1S/C15H13F3O3/c1-2-21-13(19)14(20,15(16,17)18)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,20H,2H2,1H3
InChIKeyOPSBKMGLRIUPJF-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
ethyl 4-amino-2-methyl-2-naphthalen-1-ylbutanoate
CID 117049874
ethyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849159
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 135003503
ethyl 2-(5-amino-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 134821319
ethyl 3,3,3-trifluoro-2-(5-fluoro-2-quinolin-2-ylphenyl)-2-hydroxypropanoate
CID 72712952
ethyl (2S)-2-(4-chloro-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 10853230
ethyl 2-(5-bromo-2-quinolin-2-ylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 72713148
ethyl 3,3,3-trifluoro-2-hydroxy-2-(1-methyl-2-phenylindol-3-yl)propanoate
CID 68710102
ethyl (2R)-2-(4-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 159573872
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
CID 2054816
diethyl 2-(cyanomethyl)-2-(naphthalen-1-ylmethyl)propanedioate
CID 54438257

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate (CID 12060174) is ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate is CCOC(=O)C(O)(c1cccc2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate?
The InChIKey is OPSBKMGLRIUPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3O3/c1-2-21-13(19)14(20,15(16,17)18)12-9-5-7-10-6-3-4-8-11(10)12/h3-9,20H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate has a molecular weight of 298.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-naphthalen-1-ylpropanoate is sourced from PubChem (CID 12060174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).