2-bromo-5-fluoro-3,6-dimethylterephthalic acid

C10H8BrFO4 — CID 70700596

IUPAC2-bromo-5-fluoro-3,6-dimethylterephthalic acid
SMILESCc1c(Br)c(C(=O)O)c(C)c(F)c1C(=O)O
InChIInChI=1S/C10H8BrFO4/c1-3-6(10(15)16)8(12)4(2)5(7(3)11)9(13)14/h1-2H3,(H,13,14)(H,15,16)
InChIKeyXFCOWGKHOZPULW-UHFFFAOYSA-N
MW291.07 g/mol
LogP2.60
Rot. Bonds2

About 2-bromo-5-fluoro-3,6-dimethylterephthalic acid

2-bromo-5-fluoro-3,6-dimethylterephthalic acid (PubChem CID 70700596) has the molecular formula C10H8BrFO4 and a molecular weight of 291.07 g/mol. Its IUPAC name is 2-bromo-5-fluoro-3,6-dimethylterephthalic acid.

Molecular Properties

Compound Name2-bromo-5-fluoro-3,6-dimethylterephthalic acid
PubChem CID70700596
Molecular FormulaC10H8BrFO4
Molecular Weight291.07 g/mol
Exact Mass289.96
IUPAC Name2-bromo-5-fluoro-3,6-dimethylterephthalic acid
SMILESCc1c(Br)c(C(=O)O)c(C)c(F)c1C(=O)O
InChIInChI=1S/C10H8BrFO4/c1-3-6(10(15)16)8(12)4(2)5(7(3)11)9(13)14/h1-2H3,(H,13,14)(H,15,16)
InChIKeyXFCOWGKHOZPULW-UHFFFAOYSA-N
XLogP2.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.07
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-3,6-dimethylterephthalic acid?
The IUPAC name of 2-bromo-5-fluoro-3,6-dimethylterephthalic acid (CID 70700596) is 2-bromo-5-fluoro-3,6-dimethylterephthalic acid.
What is the SMILES notation for 2-bromo-5-fluoro-3,6-dimethylterephthalic acid?
The canonical SMILES for 2-bromo-5-fluoro-3,6-dimethylterephthalic acid is Cc1c(Br)c(C(=O)O)c(C)c(F)c1C(=O)O.
What is the InChIKey of 2-bromo-5-fluoro-3,6-dimethylterephthalic acid?
The InChIKey is XFCOWGKHOZPULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFO4/c1-3-6(10(15)16)8(12)4(2)5(7(3)11)9(13)14/h1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-bromo-5-fluoro-3,6-dimethylterephthalic acid?
2-bromo-5-fluoro-3,6-dimethylterephthalic acid has a molecular weight of 291.07 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-3,6-dimethylterephthalic acid is sourced from PubChem (CID 70700596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).