methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate

C12H13F3O4 — CID 3547454

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate
SMILESCOC(=O)C(O)(c1cc(C)c(O)cc1C)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-6-5-9(16)7(2)4-8(6)11(18,10(17)19-3)12(13,14)15/h4-5,16,18H,1-3H3
InChIKeyXUELUYLCNIYVLC-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.93
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate (PubChem CID 3547454) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate
PubChem CID3547454
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate
SMILESCOC(=O)C(O)(c1cc(C)c(O)cc1C)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-6-5-9(16)7(2)4-8(6)11(18,10(17)19-3)12(13,14)15/h4-5,16,18H,1-3H3
InChIKeyXUELUYLCNIYVLC-UHFFFAOYSA-N
XLogP1.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate (CID 3547454) is methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate is COC(=O)C(O)(c1cc(C)c(O)cc1C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate?
The InChIKey is XUELUYLCNIYVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-6-5-9(16)7(2)4-8(6)11(18,10(17)19-3)12(13,14)15/h4-5,16,18H,1-3H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate has a molecular weight of 278.23 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-2,5-dimethylphenyl)propanoate is sourced from PubChem (CID 3547454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).