3-(2-bromoethyl)-2-fluorobenzoic acid

C9H8BrFO2 — CID 174686593

IUPAC3-(2-bromoethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(CCBr)c1F
InChIInChI=1S/C9H8BrFO2/c10-5-4-6-2-1-3-7(8(6)11)9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyWWBNSKVKTPHUEE-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.46
Rot. Bonds3

About 3-(2-bromoethyl)-2-fluorobenzoic acid

3-(2-bromoethyl)-2-fluorobenzoic acid (PubChem CID 174686593) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 3-(2-bromoethyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-bromoethyl)-2-fluorobenzoic acid
PubChem CID174686593
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name3-(2-bromoethyl)-2-fluorobenzoic acid
SMILESO=C(O)c1cccc(CCBr)c1F
InChIInChI=1S/C9H8BrFO2/c10-5-4-6-2-1-3-7(8(6)11)9(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeyWWBNSKVKTPHUEE-UHFFFAOYSA-N
XLogP2.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-3-(hydroxymethyl)benzoic acid
CID 2774489
1-(2-bromoethyl)-3-ethyl-2-fluorobenzene
CID 130140887
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
3-(ethylsulfanylmethyl)-2-fluorobenzoic acid
CID 107119816
[3-(2-bromoethyl)-2-fluorophenyl] carbamate
CID 174593765
ethane;2-fluoro-3-methylbenzoic acid
CID 145191844
2-[2-(2-bromoethyl)phenyl]-2-oxoacetic acid
CID 174329046
2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 107119523
2-fluoro-3-(phenylmethoxymethyl)benzoic acid
CID 107119649
2-fluoro-3-(prop-2-enoxymethyl)benzoic acid
CID 107119645
3-(benzamidomethyl)-2-fluorobenzoic acid
CID 175493024
2-fluoro-3-(3-hydroxypropylsulfanylmethyl)benzoic acid
CID 107119900

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-2-fluorobenzoic acid?
The IUPAC name of 3-(2-bromoethyl)-2-fluorobenzoic acid (CID 174686593) is 3-(2-bromoethyl)-2-fluorobenzoic acid.
What is the SMILES notation for 3-(2-bromoethyl)-2-fluorobenzoic acid?
The canonical SMILES for 3-(2-bromoethyl)-2-fluorobenzoic acid is O=C(O)c1cccc(CCBr)c1F.
What is the InChIKey of 3-(2-bromoethyl)-2-fluorobenzoic acid?
The InChIKey is WWBNSKVKTPHUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c10-5-4-6-2-1-3-7(8(6)11)9(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 3-(2-bromoethyl)-2-fluorobenzoic acid?
3-(2-bromoethyl)-2-fluorobenzoic acid has a molecular weight of 247.06 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-2-fluorobenzoic acid is sourced from PubChem (CID 174686593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).