3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid

C13H14F2O3 — CID 117393595

IUPAC3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(F)cc(F)c2c1OCC2)C(=O)O
InChIInChI=1S/C13H14F2O3/c1-13(2,12(16)17)6-8-10(15)5-9(14)7-3-4-18-11(7)8/h5H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyKAWIWKXOYCWASF-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.55
Rot. Bonds3

About 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid

3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid (PubChem CID 117393595) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
PubChem CID117393595
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1c(F)cc(F)c2c1OCC2)C(=O)O
InChIInChI=1S/C13H14F2O3/c1-13(2,12(16)17)6-8-10(15)5-9(14)7-3-4-18-11(7)8/h5H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyKAWIWKXOYCWASF-UHFFFAOYSA-N
XLogP2.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid (CID 117393595) is 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid is CC(C)(Cc1c(F)cc(F)c2c1OCC2)C(=O)O.
What is the InChIKey of 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
The InChIKey is KAWIWKXOYCWASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-13(2,12(16)17)6-8-10(15)5-9(14)7-3-4-18-11(7)8/h5H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid?
3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid has a molecular weight of 256.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117393595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).