2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C13H13F3O3 — CID 117199246

IUPAC2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1COc2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H13F3O3/c1-12(2,11(17)18)8-6-19-9-5-3-4-7(10(8)9)13(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18)
InChIKeyDDXDZKIXSDWWFY-UHFFFAOYSA-N
MW274.24 g/mol
LogP3.29
Rot. Bonds2

About 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 117199246) has the molecular formula C13H13F3O3 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID117199246
Molecular FormulaC13H13F3O3
Molecular Weight274.24 g/mol
Exact Mass274.08
IUPAC Name2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCC(C)(C(=O)O)C1COc2cccc(C(F)(F)F)c21
InChIInChI=1S/C13H13F3O3/c1-12(2,11(17)18)8-6-19-9-5-3-4-7(10(8)9)13(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18)
InChIKeyDDXDZKIXSDWWFY-UHFFFAOYSA-N
XLogP3.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 117199246) is 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is CC(C)(C(=O)O)C1COc2cccc(C(F)(F)F)c21.
What is the InChIKey of 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is DDXDZKIXSDWWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O3/c1-12(2,11(17)18)8-6-19-9-5-3-4-7(10(8)9)13(14,15)16/h3-5,8H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 274.24 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 117199246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).