3-bromo-6-fluorophthalic acid

C8H4BrFO4 — CID 164890532

IUPAC3-bromo-6-fluorophthalic acid
SMILESO=C(O)c1c(F)ccc(Br)c1C(=O)O
InChIInChI=1S/C8H4BrFO4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14)
InChIKeyJULNWWMTYKENJR-UHFFFAOYSA-N
MW263.02 g/mol
LogP1.98
Rot. Bonds2

About 3-bromo-6-fluorophthalic acid

3-bromo-6-fluorophthalic acid (PubChem CID 164890532) has the molecular formula C8H4BrFO4 and a molecular weight of 263.02 g/mol. Its IUPAC name is 3-bromo-6-fluorophthalic acid.

Molecular Properties

Compound Name3-bromo-6-fluorophthalic acid
PubChem CID164890532
Molecular FormulaC8H4BrFO4
Molecular Weight263.02 g/mol
Exact Mass261.93
IUPAC Name3-bromo-6-fluorophthalic acid
SMILESO=C(O)c1c(F)ccc(Br)c1C(=O)O
InChIInChI=1S/C8H4BrFO4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14)
InChIKeyJULNWWMTYKENJR-UHFFFAOYSA-N
XLogP1.98
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.02
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,6-tribromobenzoic acid
CID 10948351
3-amino-6-fluorophthalic acid
CID 142417413
(3-bromo-2,6-difluorophenyl)-phenylmethanone
CID 106941652
6-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 10171656
6-bromo-2-fluoro-3-(hydroxymethyl)benzoic acid
CID 118186597
3-fluoro-6-methylsulfanylphthalic acid
CID 91881828
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
2-bromo-3-cyano-6-fluorobenzoic acid
CID 70873211
6-bromo-2-chloro-3-fluorobenzoyl chloride
CID 129080978
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044
2-(aminomethyl)-3,6-difluorobenzoic acid
CID 115017213

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluorophthalic acid?
The IUPAC name of 3-bromo-6-fluorophthalic acid (CID 164890532) is 3-bromo-6-fluorophthalic acid.
What is the SMILES notation for 3-bromo-6-fluorophthalic acid?
The canonical SMILES for 3-bromo-6-fluorophthalic acid is O=C(O)c1c(F)ccc(Br)c1C(=O)O.
What is the InChIKey of 3-bromo-6-fluorophthalic acid?
The InChIKey is JULNWWMTYKENJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrFO4/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2H,(H,11,12)(H,13,14).
What are the key properties of 3-bromo-6-fluorophthalic acid?
3-bromo-6-fluorophthalic acid has a molecular weight of 263.02 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluorophthalic acid is sourced from PubChem (CID 164890532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).