5-bromo-4-ethyl-2-fluorobenzoic acid

C9H8BrFO2 — CID 58909932

IUPAC5-bromo-4-ethyl-2-fluorobenzoic acid
SMILESCCc1cc(F)c(C(=O)O)cc1Br
InChIInChI=1S/C9H8BrFO2/c1-2-5-3-8(11)6(9(12)13)4-7(5)10/h3-4H,2H2,1H3,(H,12,13)
InChIKeyGFQBJMDKFMOMMP-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.85
Rot. Bonds2

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

5-bromo-4-ethyl-2-fluorobenzoic acid (PubChem CID 58909932) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 5-bromo-4-ethyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-bromo-4-ethyl-2-fluorobenzoic acid
PubChem CID58909932
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name5-bromo-4-ethyl-2-fluorobenzoic acid
SMILESCCc1cc(F)c(C(=O)O)cc1Br
InChIInChI=1S/C9H8BrFO2/c1-2-5-3-8(11)6(9(12)13)4-7(5)10/h3-4H,2H2,1H3,(H,12,13)
InChIKeyGFQBJMDKFMOMMP-UHFFFAOYSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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5-(bromomethyl)-2,4-difluorobenzoic acid
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CID 130090927
4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
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2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-ethyl-2-fluorobenzoic acid?
The IUPAC name of 5-bromo-4-ethyl-2-fluorobenzoic acid (CID 58909932) is 5-bromo-4-ethyl-2-fluorobenzoic acid.
What is the SMILES notation for 5-bromo-4-ethyl-2-fluorobenzoic acid?
The canonical SMILES for 5-bromo-4-ethyl-2-fluorobenzoic acid is CCc1cc(F)c(C(=O)O)cc1Br.
What is the InChIKey of 5-bromo-4-ethyl-2-fluorobenzoic acid?
The InChIKey is GFQBJMDKFMOMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-2-5-3-8(11)6(9(12)13)4-7(5)10/h3-4H,2H2,1H3,(H,12,13).
What are the key properties of 5-bromo-4-ethyl-2-fluorobenzoic acid?
5-bromo-4-ethyl-2-fluorobenzoic acid has a molecular weight of 247.06 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-ethyl-2-fluorobenzoic acid is sourced from PubChem (CID 58909932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).