methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate

C11H11F3O4 — CID 95987709

IUPACmethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
SMILESCOC(=O)[C@@](O)(c1ccc(O)c(C)c1)C(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-6-5-7(3-4-8(6)15)10(17,9(16)18-2)11(12,13)14/h3-5,15,17H,1-2H3/t10-/m0/s1
InChIKeyLQQGUXAADHANDE-JTQLQIEISA-N
MW264.20 g/mol
LogP1.62
Rot. Bonds2

About methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate

methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate (PubChem CID 95987709) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
PubChem CID95987709
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Namemethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate
SMILESCOC(=O)[C@@](O)(c1ccc(O)c(C)c1)C(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-6-5-7(3-4-8(6)15)10(17,9(16)18-2)11(12,13)14/h3-5,15,17H,1-2H3/t10-/m0/s1
InChIKeyLQQGUXAADHANDE-JTQLQIEISA-N
XLogP1.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl (2R)-2-[4-(1,3-dioxoisoindol-2-yl)-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7201050
methyl 2-[4-[(3-chlorophenyl)carbamoylamino]-3-methylphenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 2817861
methyl 3,3,3-trifluoro-2-hydroxy-2-(1,2,3,4-tetrahydroquinolin-6-yl)propanoate
CID 2999213
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[4-(phenylcarbamoylamino)phenyl]propanoate
CID 7013170
2-methyl-4-(trifluoromethyl)phenol;hydrochloride
CID 172689490
ethyl 3,3,3-trifluoro-2-[[2-methyl-4-(1,1,1-trifluoro-2-hydroxy-3-methoxy-3-oxopropan-2-yl)phenyl]carbamoylamino]-2-phenylpropanoate
CID 4641078
methyl 3,3,3-trifluoro-2,2-bis(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 629617
methyl (2S)-2-(2-amino-4-methyl-1,3-benzothiazol-6-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 51389501
methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 7310929
diethyl 2-[[4-[(2S)-3-ethoxy-1,1,1-trifluoro-2-hydroxy-3-oxopropan-2-yl]-2-methylanilino]methylidene]propanedioate
CID 7084315
ethyl 3,3,3-trifluoro-2-hydroxy-2-[4-[(2-hydroxyphenyl)methylideneamino]-3-methylphenyl]propanoate
CID 3492337

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate?
The IUPAC name of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate (CID 95987709) is methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate?
The canonical SMILES for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate is COC(=O)[C@@](O)(c1ccc(O)c(C)c1)C(F)(F)F.
What is the InChIKey of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate?
The InChIKey is LQQGUXAADHANDE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11F3O4/c1-6-5-7(3-4-8(6)15)10(17,9(16)18-2)11(12,13)14/h3-5,15,17H,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate?
methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate has a molecular weight of 264.20 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(4-hydroxy-3-methylphenyl)propanoate is sourced from PubChem (CID 95987709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).