4-bromo-2-ethoxy-5-fluorobenzoic acid

C9H8BrFO3 — CID 130090927

IUPAC4-bromo-2-ethoxy-5-fluorobenzoic acid
SMILESCCOc1cc(Br)c(F)cc1C(=O)O
InChIInChI=1S/C9H8BrFO3/c1-2-14-8-4-6(10)7(11)3-5(8)9(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeySYNBNACFEHEHLK-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.69
Rot. Bonds3

About 4-bromo-2-ethoxy-5-fluorobenzoic acid

4-bromo-2-ethoxy-5-fluorobenzoic acid (PubChem CID 130090927) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is 4-bromo-2-ethoxy-5-fluorobenzoic acid.

Molecular Properties

Compound Name4-bromo-2-ethoxy-5-fluorobenzoic acid
PubChem CID130090927
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Name4-bromo-2-ethoxy-5-fluorobenzoic acid
SMILESCCOc1cc(Br)c(F)cc1C(=O)O
InChIInChI=1S/C9H8BrFO3/c1-2-14-8-4-6(10)7(11)3-5(8)9(12)13/h3-4H,2H2,1H3,(H,12,13)
InChIKeySYNBNACFEHEHLK-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.06
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
(4-bromo-2-ethoxy-5-fluorophenyl)-piperidin-1-ylmethanone
CID 164882888
4-bromo-2-ethoxy-5-fluorophenol
CID 118800387
1-bromo-4-ethoxy-2-fluoro-5-methoxybenzene
CID 69098703
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
CID 171002908
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
5-bromo-4-fluoro-2-trimethylsilyloxybenzoic acid
CID 167733328
methyl 4-bromo-5-fluoro-2-(2-fluoroprop-2-enoxy)benzoate
CID 162364581
1-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
1-(4-ethoxy-5-fluoro-2-iodophenyl)ethanone
CID 131310764
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethoxy-5-fluorobenzoic acid?
The IUPAC name of 4-bromo-2-ethoxy-5-fluorobenzoic acid (CID 130090927) is 4-bromo-2-ethoxy-5-fluorobenzoic acid.
What is the SMILES notation for 4-bromo-2-ethoxy-5-fluorobenzoic acid?
The canonical SMILES for 4-bromo-2-ethoxy-5-fluorobenzoic acid is CCOc1cc(Br)c(F)cc1C(=O)O.
What is the InChIKey of 4-bromo-2-ethoxy-5-fluorobenzoic acid?
The InChIKey is SYNBNACFEHEHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-2-14-8-4-6(10)7(11)3-5(8)9(12)13/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 4-bromo-2-ethoxy-5-fluorobenzoic acid?
4-bromo-2-ethoxy-5-fluorobenzoic acid has a molecular weight of 263.06 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethoxy-5-fluorobenzoic acid is sourced from PubChem (CID 130090927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).