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

C9H8BrFO3 — CID 126980084

IUPAC2-bromo-4-ethoxy-5-fluorobenzoic acid
SMILESCCOc1cc(Br)c(C(=O)O)cc1F
InChIInChI=1S/C9H8BrFO3/c1-2-14-8-4-6(10)5(9(12)13)3-7(8)11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyDGLOQLQBUAUNBK-UHFFFAOYSA-N
MW263.06 g/mol
LogP2.69
Rot. Bonds3

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

2-bromo-4-ethoxy-5-fluorobenzoic acid (PubChem CID 126980084) has the molecular formula C9H8BrFO3 and a molecular weight of 263.06 g/mol. Its IUPAC name is 2-bromo-4-ethoxy-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-ethoxy-5-fluorobenzoic acid
PubChem CID126980084
Molecular FormulaC9H8BrFO3
Molecular Weight263.06 g/mol
Exact Mass261.96
IUPAC Name2-bromo-4-ethoxy-5-fluorobenzoic acid
SMILESCCOc1cc(Br)c(C(=O)O)cc1F
InChIInChI=1S/C9H8BrFO3/c1-2-14-8-4-6(10)5(9(12)13)3-7(8)11/h3-4H,2H2,1H3,(H,12,13)
InChIKeyDGLOQLQBUAUNBK-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

4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
4-ethoxy-5-fluoro-2-(trifluoromethyl)benzoic acid
CID 171002908
1-(4-ethoxy-5-fluoro-2-iodophenyl)ethanone
CID 131310764
1,4-diethoxy-2,5-difluorobenzene
CID 58718970
(4-bromo-2-ethoxy-5-fluorophenyl)-piperidin-1-ylmethanone
CID 164882888
3-ethoxy-2,4,5-trifluorobenzoic acid
CID 10632694
2-ethoxy-5-(3-fluoro-4-propoxyphenyl)benzoic acid
CID 69110371
4-(2-bromo-4,5-diethoxyphenyl)-4-oxobutanoic acid
CID 43330587
4-bromo-2-ethoxy-5-fluorophenol
CID 118800387
(2-bromo-4,5-diethoxyphenyl)-phenylmethanone
CID 43162233
methyl 2-bromo-4-(2,2-difluoropropoxy)-5-fluorobenzoate
CID 162369591
6-bromo-4-ethoxy-2,3-difluorophenol
CID 84707726

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-ethoxy-5-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-ethoxy-5-fluorobenzoic acid (CID 126980084) is 2-bromo-4-ethoxy-5-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-ethoxy-5-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-ethoxy-5-fluorobenzoic acid is CCOc1cc(Br)c(C(=O)O)cc1F.
What is the InChIKey of 2-bromo-4-ethoxy-5-fluorobenzoic acid?
The InChIKey is DGLOQLQBUAUNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO3/c1-2-14-8-4-6(10)5(9(12)13)3-7(8)11/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 2-bromo-4-ethoxy-5-fluorobenzoic acid?
2-bromo-4-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 2-bromo-4-ethoxy-5-fluorobenzoic acid is sourced from PubChem (CID 126980084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).