4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid

C9H8BrFO4 — CID 177152503

IUPAC4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid
SMILESCc1c(O)c(C(=O)O)c(C)c(F)c1OBr
InChIInChI=1S/C9H8BrFO4/c1-3-5(9(13)14)7(12)4(2)8(15-10)6(3)11/h12H,1-2H3,(H,13,14)
InChIKeyVRJPOYUXQIYNCK-UHFFFAOYSA-N
MW279.06 g/mol
LogP2.54
Rot. Bonds2

About 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid

4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid (PubChem CID 177152503) has the molecular formula C9H8BrFO4 and a molecular weight of 279.06 g/mol. Its IUPAC name is 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid
PubChem CID177152503
Molecular FormulaC9H8BrFO4
Molecular Weight279.06 g/mol
Exact Mass277.96
IUPAC Name4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid
SMILESCc1c(O)c(C(=O)O)c(C)c(F)c1OBr
InChIInChI=1S/C9H8BrFO4/c1-3-5(9(13)14)7(12)4(2)8(15-10)6(3)11/h12H,1-2H3,(H,13,14)
InChIKeyVRJPOYUXQIYNCK-UHFFFAOYSA-N
XLogP2.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid?
The IUPAC name of 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid (CID 177152503) is 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid.
What is the SMILES notation for 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid?
The canonical SMILES for 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid is Cc1c(O)c(C(=O)O)c(C)c(F)c1OBr.
What is the InChIKey of 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid?
The InChIKey is VRJPOYUXQIYNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO4/c1-3-5(9(13)14)7(12)4(2)8(15-10)6(3)11/h12H,1-2H3,(H,13,14).
What are the key properties of 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid?
4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid has a molecular weight of 279.06 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromooxy-5-fluoro-2-hydroxy-3,6-dimethylbenzoic acid is sourced from PubChem (CID 177152503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).