2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid

C11H10BrFO4 — CID 135741037

IUPAC2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1ccc(F)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H10BrFO4/c12-5-7(14)3-6-1-2-9(13)8(4-6)10(15)11(16)17/h1-2,4,10,15H,3,5H2,(H,16,17)
InChIKeyASBONOQUIOKFFE-UHFFFAOYSA-N
MW305.10 g/mol
LogP1.45
Rot. Bonds5

About 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid

2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid (PubChem CID 135741037) has the molecular formula C11H10BrFO4 and a molecular weight of 305.10 g/mol. Its IUPAC name is 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
PubChem CID135741037
Molecular FormulaC11H10BrFO4
Molecular Weight305.10 g/mol
Exact Mass303.97
IUPAC Name2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid
SMILESO=C(CBr)Cc1ccc(F)c(C(O)C(=O)O)c1
InChIInChI=1S/C11H10BrFO4/c12-5-7(14)3-6-1-2-9(13)8(4-6)10(15)11(16)17/h1-2,4,10,15H,3,5H2,(H,16,17)
InChIKeyASBONOQUIOKFFE-UHFFFAOYSA-N
XLogP1.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-bromo-2-oxopropyl)-2-chlorophenyl]-2-hydroxyacetic acid
CID 134656010
2-[2-amino-4-(3-bromo-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656155
2-[5-(3-bromo-2-oxopropyl)-2-cyanophenyl]-2-hydroxyacetic acid
CID 134656532
2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
CID 134657953
2-[2-(3-bromo-2-oxopropyl)-4-(hydroxymethyl)phenyl]-2-hydroxyacetic acid
CID 135741144
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
2-[2-(3-bromo-2-oxopropyl)-4-ethylphenyl]-2-hydroxyacetic acid
CID 134656961
2-[2-bromo-5-(3-chloro-2-oxopropyl)phenyl]-2-hydroxyacetic acid
CID 134656178
2-[2-(3-bromo-2-oxopropyl)-5-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657563
1-bromo-3-[4-(bromomethyl)-3-methylsulfanylphenyl]propan-2-one
CID 131405770
1-[3,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 118815383
1-bromo-3-[2-fluoro-5-(hydroxymethyl)phenyl]propan-2-one
CID 134616347

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid (CID 135741037) is 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid is O=C(CBr)Cc1ccc(F)c(C(O)C(=O)O)c1.
What is the InChIKey of 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid?
The InChIKey is ASBONOQUIOKFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO4/c12-5-7(14)3-6-1-2-9(13)8(4-6)10(15)11(16)17/h1-2,4,10,15H,3,5H2,(H,16,17).
What are the key properties of 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid?
2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid has a molecular weight of 305.10 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-bromo-2-oxopropyl)-2-fluorophenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 135741037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).