3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid

C13H15FO4 — CID 117388493

IUPAC3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(CF)cc2c1OCO2)C(=O)O
InChIInChI=1S/C13H15FO4/c1-13(2,12(15)16)5-9-3-8(6-14)4-10-11(9)18-7-17-10/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyUBJFWHZLQUTZFQ-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.54
Rot. Bonds4

About 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid

3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid (PubChem CID 117388493) has the molecular formula C13H15FO4 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
PubChem CID117388493
Molecular FormulaC13H15FO4
Molecular Weight254.26 g/mol
Exact Mass254.10
IUPAC Name3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1cc(CF)cc2c1OCO2)C(=O)O
InChIInChI=1S/C13H15FO4/c1-13(2,12(15)16)5-9-3-8(6-14)4-10-11(9)18-7-17-10/h3-4H,5-7H2,1-2H3,(H,15,16)
InChIKeyUBJFWHZLQUTZFQ-UHFFFAOYSA-N
XLogP2.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-(6-methyl-1,3-benzodioxol-4-yl)propanoic acid
CID 117344660
1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]ethanone
CID 84666658
3-(6-ethyl-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117379075
3-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2,2-dimethylpropanoic acid
CID 117379069
3-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoic acid
CID 117462277
N-[[6-(fluoromethyl)-1,3-benzodioxol-4-yl]methyl]hydroxylamine
CID 117288214
6-(fluoromethyl)-1,3-benzodioxole-4-sulfonyl chloride
CID 84707691
3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 84701892
2,2-dimethyl-3-(4-propan-2-yl-1,3-benzodioxol-5-yl)propanoic acid
CID 117415133
3-amino-1-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 117322864
3-(5-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-2,2-dimethylpropanoic acid
CID 117457625
3-[6-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]-2,2-dimethylpropanoic acid
CID 117453579

Frequently Asked Questions

What is the IUPAC name of 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid (CID 117388493) is 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid is CC(C)(Cc1cc(CF)cc2c1OCO2)C(=O)O.
What is the InChIKey of 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid?
The InChIKey is UBJFWHZLQUTZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO4/c1-13(2,12(15)16)5-9-3-8(6-14)4-10-11(9)18-7-17-10/h3-4H,5-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid?
3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid has a molecular weight of 254.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(fluoromethyl)-1,3-benzodioxol-4-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117388493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).