methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate

C12H13F3O3 — CID 11482405

IUPACmethyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)CC(C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-11(17,7-10(16)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-6,17H,7H2,1-2H3
InChIKeyDEDDTSKATPOLPO-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.48
Rot. Bonds3

About methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate

methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate (PubChem CID 11482405) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate
PubChem CID11482405
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Namemethyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)CC(C)(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3O3/c1-11(17,7-10(16)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-6,17H,7H2,1-2H3
InChIKeyDEDDTSKATPOLPO-UHFFFAOYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate (CID 11482405) is methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate is COC(=O)CC(C)(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate?
The InChIKey is DEDDTSKATPOLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-11(17,7-10(16)18-2)8-3-5-9(6-4-8)12(13,14)15/h3-6,17H,7H2,1-2H3.
What are the key properties of methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate?
methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate has a molecular weight of 262.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 11482405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).