5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid

C13H11F3O4 — CID 66277778

IUPAC5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCC(OCc1ccc2oc(C(=O)O)cc2c1)C(F)(F)F
InChIInChI=1S/C13H11F3O4/c1-7(13(14,15)16)19-6-8-2-3-10-9(4-8)5-11(20-10)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyMZYIMZALXHJXOV-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.60
Rot. Bonds4

About 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid

5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid (PubChem CID 66277778) has the molecular formula C13H11F3O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
PubChem CID66277778
Molecular FormulaC13H11F3O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
SMILESCC(OCc1ccc2oc(C(=O)O)cc2c1)C(F)(F)F
InChIInChI=1S/C13H11F3O4/c1-7(13(14,15)16)19-6-8-2-3-10-9(4-8)5-11(20-10)12(17)18/h2-5,7H,6H2,1H3,(H,17,18)
InChIKeyMZYIMZALXHJXOV-UHFFFAOYSA-N
XLogP3.60
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid (CID 66277778) is 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid is CC(OCc1ccc2oc(C(=O)O)cc2c1)C(F)(F)F.
What is the InChIKey of 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is MZYIMZALXHJXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O4/c1-7(13(14,15)16)19-6-8-2-3-10-9(4-8)5-11(20-10)12(17)18/h2-5,7H,6H2,1H3,(H,17,18).
What are the key properties of 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid?
5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 288.22 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 66277778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).