2-(3,4-difluorophenyl)-2-oxoacetic acid

C8H4F2O3 — CID 23092017

IUPAC2-(3,4-difluorophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C8H4F2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3H,(H,12,13)
InChIKeyPXHFUJJNVRHOSE-UHFFFAOYSA-N
MW186.11 g/mol
LogP1.23
Rot. Bonds2

About 2-(3,4-difluorophenyl)-2-oxoacetic acid

2-(3,4-difluorophenyl)-2-oxoacetic acid (PubChem CID 23092017) has the molecular formula C8H4F2O3 and a molecular weight of 186.11 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-2-oxoacetic acid
PubChem CID23092017
Molecular FormulaC8H4F2O3
Molecular Weight186.11 g/mol
Exact Mass186.01
IUPAC Name2-(3,4-difluorophenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C8H4F2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3H,(H,12,13)
InChIKeyPXHFUJJNVRHOSE-UHFFFAOYSA-N
XLogP1.23
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.11
LogP ≤ 51.23
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-(4-fluoro-3-methylsulfanylphenyl)-2-oxoacetic acid
CID 117305140
(Z)-3-(3,4-difluorophenyl)-2-fluorobut-2-enoic acid
CID 131424472
3,4-difluorobenzenecarboperoxoic acid
CID 171800921
2-(3,4-difluorophenyl)-2-oxo-N-propan-2-ylacetamide
CID 82115211
2-(3,4-difluorophenyl)-2-oxoacetaldehyde
CID 2782290
1,2-bis(4-chloro-3-fluorophenyl)ethane-1,2-dione
CID 22574248
4-(3,4-difluorophenyl)-2-imino-4-oxobutanoic acid
CID 91931208
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid
CID 117339835
(3,4-difluorophenyl)-(4-iodophenyl)methanone
CID 24723141
(3,4-difluorophenyl)-(3,4-dihydroxyphenyl)methanone
CID 117000378
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetic acid
CID 117455185
(3,4-difluorophenyl)-(3,4-dimethylphenyl)methanone
CID 583629

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-2-oxoacetic acid?
The IUPAC name of 2-(3,4-difluorophenyl)-2-oxoacetic acid (CID 23092017) is 2-(3,4-difluorophenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)-2-oxoacetic acid is O=C(O)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)-2-oxoacetic acid?
The InChIKey is PXHFUJJNVRHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3H,(H,12,13).
What are the key properties of 2-(3,4-difluorophenyl)-2-oxoacetic acid?
2-(3,4-difluorophenyl)-2-oxoacetic acid has a molecular weight of 186.11 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-2-oxoacetic acid is sourced from PubChem (CID 23092017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).