2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid

C9H7FO5 — CID 84680135

IUPAC2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
SMILESO=C(O)COc1cc2c(cc1F)OCO2
InChIInChI=1S/C9H7FO5/c10-5-1-7-8(15-4-14-7)2-6(5)13-3-9(11)12/h1-2H,3-4H2,(H,11,12)
InChIKeyOBRWVMRVRZZRCJ-UHFFFAOYSA-N
MW214.15 g/mol
LogP1.02
Rot. Bonds3

About 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid

2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid (PubChem CID 84680135) has the molecular formula C9H7FO5 and a molecular weight of 214.15 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
PubChem CID84680135
Molecular FormulaC9H7FO5
Molecular Weight214.15 g/mol
Exact Mass214.03
IUPAC Name2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
SMILESO=C(O)COc1cc2c(cc1F)OCO2
InChIInChI=1S/C9H7FO5/c10-5-1-7-8(15-4-14-7)2-6(5)13-3-9(11)12/h1-2H,3-4H2,(H,11,12)
InChIKeyOBRWVMRVRZZRCJ-UHFFFAOYSA-N
XLogP1.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84693959
6-[2-(methylamino)-2-oxoethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 54980156
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223
1,3-benzodioxol-5-yl 2-(2-fluorophenoxy)acetate
CID 7913572
4-(1,3-benzodioxol-5-yloxy)-3-fluorobenzoic acid
CID 28604714
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
2-(2,5-difluoro-4-nitrophenoxy)acetic acid
CID 63600039
2-[2,5-bis(carboxymethoxy)-4-(carboxymethyl)phenyl]acetic acid
CID 90901057
6-[2-oxo-2-(propan-2-ylamino)ethoxy]-1,3-benzodioxole-5-carboxylic acid
CID 61035358
6-(3-ethoxypropoxy)-1,3-benzodioxole-5-carboxylic acid
CID 65175519
2-(5-ethyl-2-fluorophenoxy)acetic acid
CID 89304520
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid?
The IUPAC name of 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid (CID 84680135) is 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid?
The canonical SMILES for 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid is O=C(O)COc1cc2c(cc1F)OCO2.
What is the InChIKey of 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid?
The InChIKey is OBRWVMRVRZZRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO5/c10-5-1-7-8(15-4-14-7)2-6(5)13-3-9(11)12/h1-2H,3-4H2,(H,11,12).
What are the key properties of 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid?
2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid has a molecular weight of 214.15 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid is sourced from PubChem (CID 84680135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).