2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid

C12H12F2O4 — CID 63020597

IUPAC2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid
SMILESO=C(O)COCC(F)(F)c1ccc2c(c1)COC2
InChIInChI=1S/C12H12F2O4/c13-12(14,7-18-6-11(15)16)10-2-1-8-4-17-5-9(8)3-10/h1-3H,4-7H2,(H,15,16)
InChIKeyIJDXCVFMKLYIQE-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.91
Rot. Bonds5

About 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid

2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid (PubChem CID 63020597) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid
PubChem CID63020597
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Name2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid
SMILESO=C(O)COCC(F)(F)c1ccc2c(c1)COC2
InChIInChI=1S/C12H12F2O4/c13-12(14,7-18-6-11(15)16)10-2-1-8-4-17-5-9(8)3-10/h1-3H,4-7H2,(H,15,16)
InChIKeyIJDXCVFMKLYIQE-UHFFFAOYSA-N
XLogP1.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid?
The IUPAC name of 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid (CID 63020597) is 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid.
What is the SMILES notation for 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid?
The canonical SMILES for 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid is O=C(O)COCC(F)(F)c1ccc2c(c1)COC2.
What is the InChIKey of 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid?
The InChIKey is IJDXCVFMKLYIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O4/c13-12(14,7-18-6-11(15)16)10-2-1-8-4-17-5-9(8)3-10/h1-3H,4-7H2,(H,15,16).
What are the key properties of 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid?
2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid has a molecular weight of 258.22 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dihydro-2-benzofuran-5-yl)-2,2-difluoroethoxy]acetic acid is sourced from PubChem (CID 63020597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).