methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate

C14H19FO3 — CID 25020810

IUPACmethyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(O)C(C)(C)F)cc1
InChIInChI=1S/C14H19FO3/c1-9(13(17)18-4)10-5-7-11(8-6-10)12(16)14(2,3)15/h5-9,12,16H,1-4H3
InChIKeyPLNWUMNESBVIIA-UHFFFAOYSA-N
MW254.30 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate

methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate (PubChem CID 25020810) has the molecular formula C14H19FO3 and a molecular weight of 254.30 g/mol. Its IUPAC name is methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate
PubChem CID25020810
Molecular FormulaC14H19FO3
Molecular Weight254.30 g/mol
Exact Mass254.13
IUPAC Namemethyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(C(O)C(C)(C)F)cc1
InChIInChI=1S/C14H19FO3/c1-9(13(17)18-4)10-5-7-11(8-6-10)12(16)14(2,3)15/h5-9,12,16H,1-4H3
InChIKeyPLNWUMNESBVIIA-UHFFFAOYSA-N
XLogP2.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate (CID 25020810) is methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate is COC(=O)C(C)c1ccc(C(O)C(C)(C)F)cc1.
What is the InChIKey of methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate?
The InChIKey is PLNWUMNESBVIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO3/c1-9(13(17)18-4)10-5-7-11(8-6-10)12(16)14(2,3)15/h5-9,12,16H,1-4H3.
What are the key properties of methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate?
methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate has a molecular weight of 254.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-fluoro-1-hydroxy-2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 25020810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).