ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate

C12H13F3O5 — CID 7298813

IUPACethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@](O)(c1ccc(O)c(OC)c1)C(F)(F)F
InChIInChI=1S/C12H13F3O5/c1-3-20-10(17)11(18,12(13,14)15)7-4-5-8(16)9(6-7)19-2/h4-6,16,18H,3H2,1-2H3/t11-/m0/s1
InChIKeyBRVVYRDQFBROIG-NSHDSACASA-N
MW294.23 g/mol
LogP1.71
Rot. Bonds4

About ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate (PubChem CID 7298813) has the molecular formula C12H13F3O5 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate
PubChem CID7298813
Molecular FormulaC12H13F3O5
Molecular Weight294.23 g/mol
Exact Mass294.07
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate
SMILESCCOC(=O)[C@@](O)(c1ccc(O)c(OC)c1)C(F)(F)F
InChIInChI=1S/C12H13F3O5/c1-3-20-10(17)11(18,12(13,14)15)7-4-5-8(16)9(6-7)19-2/h4-6,16,18H,3H2,1-2H3/t11-/m0/s1
InChIKeyBRVVYRDQFBROIG-NSHDSACASA-N
XLogP1.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate (CID 7298813) is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate is CCOC(=O)[C@@](O)(c1ccc(O)c(OC)c1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate?
The InChIKey is BRVVYRDQFBROIG-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F3O5/c1-3-20-10(17)11(18,12(13,14)15)7-4-5-8(16)9(6-7)19-2/h4-6,16,18H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate?
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate has a molecular weight of 294.23 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)propanoate is sourced from PubChem (CID 7298813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).