5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid

C12H12BrFO4 — CID 81322292

IUPAC5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2cc(F)cc(Br)c2)O1
InChIInChI=1S/C12H12BrFO4/c13-7-3-8(14)5-10(4-7)17-6-9-1-2-11(18-9)12(15)16/h3-5,9,11H,1-2,6H2,(H,15,16)
InChIKeyIHAUDZBPNWAJFA-UHFFFAOYSA-N
MW319.13 g/mol
LogP2.60
Rot. Bonds4

About 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid

5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid (PubChem CID 81322292) has the molecular formula C12H12BrFO4 and a molecular weight of 319.13 g/mol. Its IUPAC name is 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
PubChem CID81322292
Molecular FormulaC12H12BrFO4
Molecular Weight319.13 g/mol
Exact Mass317.99
IUPAC Name5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid
SMILESO=C(O)C1CCC(COc2cc(F)cc(Br)c2)O1
InChIInChI=1S/C12H12BrFO4/c13-7-3-8(14)5-10(4-7)17-6-9-1-2-11(18-9)12(15)16/h3-5,9,11H,1-2,6H2,(H,15,16)
InChIKeyIHAUDZBPNWAJFA-UHFFFAOYSA-N
XLogP2.60
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.13
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid (CID 81322292) is 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid is O=C(O)C1CCC(COc2cc(F)cc(Br)c2)O1.
What is the InChIKey of 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid?
The InChIKey is IHAUDZBPNWAJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO4/c13-7-3-8(14)5-10(4-7)17-6-9-1-2-11(18-9)12(15)16/h3-5,9,11H,1-2,6H2,(H,15,16).
What are the key properties of 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid?
5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid has a molecular weight of 319.13 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-fluorophenoxy)methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 81322292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).