2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid

C11H9BrClFO4 — CID 175171771

IUPAC2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid
SMILESO=C(O)C(CCc1ccc(Cl)c(F)c1Br)C(=O)O
InChIInChI=1S/C11H9BrClFO4/c12-8-5(2-4-7(13)9(8)14)1-3-6(10(15)16)11(17)18/h2,4,6H,1,3H2,(H,15,16)(H,17,18)
InChIKeyIQDHHWHJDVXTPG-UHFFFAOYSA-N
MW339.54 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid

2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid (PubChem CID 175171771) has the molecular formula C11H9BrClFO4 and a molecular weight of 339.54 g/mol. Its IUPAC name is 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid
PubChem CID175171771
Molecular FormulaC11H9BrClFO4
Molecular Weight339.54 g/mol
Exact Mass337.94
IUPAC Name2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid
SMILESO=C(O)C(CCc1ccc(Cl)c(F)c1Br)C(=O)O
InChIInChI=1S/C11H9BrClFO4/c12-8-5(2-4-7(13)9(8)14)1-3-6(10(15)16)11(17)18/h2,4,6H,1,3H2,(H,15,16)(H,17,18)
InChIKeyIQDHHWHJDVXTPG-UHFFFAOYSA-N
XLogP2.96
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-4-chloro-3-fluorophenyl)butanoic acid
CID 117476279
3-(2-bromo-4-chloro-3-fluorophenyl)-2-methylpropanoic acid
CID 117476290
2-amino-3-(2-bromo-4-chloro-3-fluorophenyl)propanoic acid
CID 117477835
2-(2-bromo-4-chloro-3-fluorophenyl)-2-hydroxyacetic acid
CID 117455834
2-bromo-4-chloro-3-fluorobenzamide
CID 89499969
(2R)-2-amino-4-(3-chloro-2,4-difluorophenyl)butanoic acid
CID 171702806
2-(2-bromo-3,4-dichlorophenyl)acetic acid
CID 54442363
3-amino-2-(2-bromo-3-chloro-6-fluorophenyl)propanoic acid
CID 117477821
3-bromo-1-chloro-4-(difluoromethyl)-2-fluorobenzene
CID 118542468
2-bromo-1-(bromomethyl)-4-chloro-3-fluorobenzene;diethyl 2-[(2-bromo-4-chloro-3-fluorophenyl)methyl]-2-methylpropanedioate
CID 175361678
3-(3-bromo-2,4-difluorophenyl)-2-methylpropanoic acid
CID 84811503
3-(3-bromo-6-chloro-2-fluorophenyl)propanoic acid
CID 84812174

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid?
The IUPAC name of 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid (CID 175171771) is 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid.
What is the SMILES notation for 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid?
The canonical SMILES for 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid is O=C(O)C(CCc1ccc(Cl)c(F)c1Br)C(=O)O.
What is the InChIKey of 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid?
The InChIKey is IQDHHWHJDVXTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFO4/c12-8-5(2-4-7(13)9(8)14)1-3-6(10(15)16)11(17)18/h2,4,6H,1,3H2,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid?
2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid has a molecular weight of 339.54 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromo-4-chloro-3-fluorophenyl)ethyl]propanedioic acid is sourced from PubChem (CID 175171771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).