2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid

C9H5BrF2O3 — CID 117447172

IUPAC2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(C(F)F)c(Br)c1
InChIInChI=1S/C9H5BrF2O3/c10-6-3-4(7(13)9(14)15)1-2-5(6)8(11)12/h1-3,8H,(H,14,15)
InChIKeyLBLTVOFZHRIOPN-UHFFFAOYSA-N
MW279.04 g/mol
LogP2.65
Rot. Bonds3

About 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid

2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid (PubChem CID 117447172) has the molecular formula C9H5BrF2O3 and a molecular weight of 279.04 g/mol. Its IUPAC name is 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid
PubChem CID117447172
Molecular FormulaC9H5BrF2O3
Molecular Weight279.04 g/mol
Exact Mass277.94
IUPAC Name2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(C(F)F)c(Br)c1
InChIInChI=1S/C9H5BrF2O3/c10-6-3-4(7(13)9(14)15)1-2-5(6)8(11)12/h1-3,8H,(H,14,15)
InChIKeyLBLTVOFZHRIOPN-UHFFFAOYSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.04
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(difluoromethyl)-4-methoxyphenyl]-2-oxoacetic acid
CID 117331895
3-bromo-4-(difluoromethyl)phenol
CID 84688064
1-[3-bromo-4-(difluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 117469960
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
2-(3,4-difluorophenyl)-2-oxoacetic acid
CID 23092017
2-(4-bromo-3-methoxyphenyl)-2-oxoacetic acid
CID 146888636
2-[5-chloro-2-(difluoromethyl)phenyl]-2-oxoacetic acid
CID 117341242
3-bromo-4-pentan-3-ylbenzoic acid
CID 83844939
2-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305140
1-[3,4-bis(difluoromethyl)phenyl]-2-bromopropan-1-one
CID 166640740
3-bromo-2-chloro-6-(difluoromethyl)benzoic acid
CID 131362271
5-bromo-4-(difluoromethyl)pyridine-2-carboxylic acid
CID 130095227

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid (CID 117447172) is 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(C(F)F)c(Br)c1.
What is the InChIKey of 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid?
The InChIKey is LBLTVOFZHRIOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF2O3/c10-6-3-4(7(13)9(14)15)1-2-5(6)8(11)12/h1-3,8H,(H,14,15).
What are the key properties of 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid?
2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid has a molecular weight of 279.04 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(difluoromethyl)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 117447172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).