2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid

C9H7FO5 — CID 117304924

IUPAC2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cc(F)c2c(c1)OCO2
InChIInChI=1S/C9H7FO5/c10-5-1-4(7(11)9(12)13)2-6-8(5)15-3-14-6/h1-2,7,11H,3H2,(H,12,13)
InChIKeyKOXGXONXSIMZHI-UHFFFAOYSA-N
MW214.15 g/mol
LogP0.67
Rot. Bonds2

About 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid

2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid (PubChem CID 117304924) has the molecular formula C9H7FO5 and a molecular weight of 214.15 g/mol. Its IUPAC name is 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
PubChem CID117304924
Molecular FormulaC9H7FO5
Molecular Weight214.15 g/mol
Exact Mass214.03
IUPAC Name2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)c1cc(F)c2c(c1)OCO2
InChIInChI=1S/C9H7FO5/c10-5-1-4(7(11)9(12)13)2-6-8(5)15-3-14-6/h1-2,7,11H,3H2,(H,12,13)
InChIKeyKOXGXONXSIMZHI-UHFFFAOYSA-N
XLogP0.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.15
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetic acid
CID 117328174
methyl 2-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 117357003
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
3-(7-bromo-1,3-benzodioxol-5-yl)-2-fluoro-3-hydroxypropanoic acid
CID 79366804
2-(5,6-dimethyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117321470
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
2-(7-fluoro-1,3-benzodioxol-5-yl)propan-1-amine
CID 117286816
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]acetic acid
CID 84693299
1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 117287632
4,6-difluoro-1,3-benzodioxole
CID 90413773
3-amino-3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117354502
2-(3-fluoro-4,5-diiodophenyl)-2-hydroxyacetic acid
CID 131214006

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid (CID 117304924) is 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid is O=C(O)C(O)c1cc(F)c2c(c1)OCO2.
What is the InChIKey of 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid?
The InChIKey is KOXGXONXSIMZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO5/c10-5-1-4(7(11)9(12)13)2-6-8(5)15-3-14-6/h1-2,7,11H,3H2,(H,12,13).
What are the key properties of 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid?
2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid has a molecular weight of 214.15 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 117304924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).