5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid

C10H9FO4 — CID 18966288

IUPAC5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid
SMILESCC1(C)Oc2ccc(F)c(C(=O)O)c2O1
InChIInChI=1S/C10H9FO4/c1-10(2)14-6-4-3-5(11)7(9(12)13)8(6)15-10/h3-4H,1-2H3,(H,12,13)
InChIKeyAAFGBFUKMQDHTP-UHFFFAOYSA-N
MW212.18 g/mol
LogP2.03
Rot. Bonds1

About 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid

5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid (PubChem CID 18966288) has the molecular formula C10H9FO4 and a molecular weight of 212.18 g/mol. Its IUPAC name is 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid
PubChem CID18966288
Molecular FormulaC10H9FO4
Molecular Weight212.18 g/mol
Exact Mass212.05
IUPAC Name5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid
SMILESCC1(C)Oc2ccc(F)c(C(=O)O)c2O1
InChIInChI=1S/C10H9FO4/c1-10(2)14-6-4-3-5(11)7(9(12)13)8(6)15-10/h3-4H,1-2H3,(H,12,13)
InChIKeyAAFGBFUKMQDHTP-UHFFFAOYSA-N
XLogP2.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid?
The IUPAC name of 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid (CID 18966288) is 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid.
What is the SMILES notation for 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid?
The canonical SMILES for 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid is CC1(C)Oc2ccc(F)c(C(=O)O)c2O1.
What is the InChIKey of 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid?
The InChIKey is AAFGBFUKMQDHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4/c1-10(2)14-6-4-3-5(11)7(9(12)13)8(6)15-10/h3-4H,1-2H3,(H,12,13).
What are the key properties of 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid?
5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid has a molecular weight of 212.18 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2,2-dimethyl-1,3-benzodioxole-4-carboxylic acid is sourced from PubChem (CID 18966288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).