2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid

C9H6F2O4 — CID 11790597

IUPAC2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid
SMILESO=C(O)Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C9H6F2O4/c10-9(11)14-6-3-1-2-5(4-7(12)13)8(6)15-9/h1-3H,4H2,(H,12,13)
InChIKeyMALUPQXIZSPUNS-UHFFFAOYSA-N
MW216.14 g/mol
LogP1.64
Rot. Bonds2

About 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid

2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid (PubChem CID 11790597) has the molecular formula C9H6F2O4 and a molecular weight of 216.14 g/mol. Its IUPAC name is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid
PubChem CID11790597
Molecular FormulaC9H6F2O4
Molecular Weight216.14 g/mol
Exact Mass216.02
IUPAC Name2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid
SMILESO=C(O)Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C9H6F2O4/c10-9(11)14-6-3-1-2-5(4-7(12)13)8(6)15-9/h1-3H,4H2,(H,12,13)
InChIKeyMALUPQXIZSPUNS-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid?
The IUPAC name of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid (CID 11790597) is 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid.
What is the SMILES notation for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid?
The canonical SMILES for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid is O=C(O)Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid?
The InChIKey is MALUPQXIZSPUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O4/c10-9(11)14-6-3-1-2-5(4-7(12)13)8(6)15-9/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid?
2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid has a molecular weight of 216.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-1,3-benzodioxol-4-yl)acetic acid is sourced from PubChem (CID 11790597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).