2-bromo-2-(3-fluorophenyl)propanoic acid

C9H8BrFO2 — CID 67757500

IUPAC2-bromo-2-(3-fluorophenyl)propanoic acid
SMILESCC(Br)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C9H8BrFO2/c1-9(10,8(12)13)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,12,13)
InChIKeyYFIPUBHBYLYLBZ-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.52
Rot. Bonds2

About 2-bromo-2-(3-fluorophenyl)propanoic acid

2-bromo-2-(3-fluorophenyl)propanoic acid (PubChem CID 67757500) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is 2-bromo-2-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-bromo-2-(3-fluorophenyl)propanoic acid
PubChem CID67757500
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Name2-bromo-2-(3-fluorophenyl)propanoic acid
SMILESCC(Br)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C9H8BrFO2/c1-9(10,8(12)13)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,12,13)
InChIKeyYFIPUBHBYLYLBZ-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
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-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684
3-(1-bromo-1-carboxyethyl)benzoic acid
CID 91538615
(2S)-2-(3-fluorophenyl)-2-(methylamino)propanoic acid
CID 93279972
1-bromo-1-(3-fluorophenyl)ethanol
CID 143635660
2-cyclopropyl-2-(3-fluorophenyl)propanoic acid
CID 83834060
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685
2-anilino-2-(3-fluorophenyl)propanoic acid
CID 60991500
2-(3-fluorophenyl)-2-formamidopropanoic acid
CID 63687632
2-(3-fluorophenyl)-2-(2-hydroxypropylamino)propanoic acid
CID 114991216
2-(3-fluorophenyl)-2-hydroxypropanamide
CID 62213418
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393513
2-amino-2-(3-fluorophenyl)-2-phenylacetic acid;hydrochloride
CID 174636753

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-bromo-2-(3-fluorophenyl)propanoic acid (CID 67757500) is 2-bromo-2-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-bromo-2-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-bromo-2-(3-fluorophenyl)propanoic acid is CC(Br)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-bromo-2-(3-fluorophenyl)propanoic acid?
The InChIKey is YFIPUBHBYLYLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-9(10,8(12)13)6-3-2-4-7(11)5-6/h2-5H,1H3,(H,12,13).
What are the key properties of 2-bromo-2-(3-fluorophenyl)propanoic acid?
2-bromo-2-(3-fluorophenyl)propanoic acid has a molecular weight of 247.06 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 67757500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).