3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid

C10H6BrClF2O3 — CID 107475874

IUPAC3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C10H6BrClF2O3/c11-5(2-9(15)16)10(17)4-1-7(13)8(14)3-6(4)12/h1,3,5H,2H2,(H,15,16)
InChIKeyVEIRUEPKDQFTLP-UHFFFAOYSA-N
MW327.51 g/mol
LogP3.04
Rot. Bonds4

About 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid

3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid (PubChem CID 107475874) has the molecular formula C10H6BrClF2O3 and a molecular weight of 327.51 g/mol. Its IUPAC name is 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid
PubChem CID107475874
Molecular FormulaC10H6BrClF2O3
Molecular Weight327.51 g/mol
Exact Mass325.92
IUPAC Name3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid
SMILESO=C(O)CC(Br)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C10H6BrClF2O3/c11-5(2-9(15)16)10(17)4-1-7(13)8(14)3-6(4)12/h1,3,5H,2H2,(H,15,16)
InChIKeyVEIRUEPKDQFTLP-UHFFFAOYSA-N
XLogP3.04
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)-2,2-difluoroethanone
CID 107475870
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
2,3-dibromo-1-(2-chloro-5-fluorophenyl)propan-1-one
CID 130136778
3-bromo-4-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxobutanoic acid
CID 79787065
3-[(2-chloro-4,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 64672306
2-chloro-4,5-difluoro-N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 93032296
2,3-dibromo-1-(2,4-dichlorophenyl)propan-1-one
CID 130136731
2-(4-chloro-2,5-difluorophenyl)-2-oxoacetic acid
CID 117314948
(2-chloro-4,5-difluorophenyl)-(4-chloro-2,5-difluorophenyl)methanone
CID 107475698
4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid
CID 139689216
3-(4-chloro-2,5-difluorophenyl)butanoic acid
CID 84797156
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid?
The IUPAC name of 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid (CID 107475874) is 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid.
What is the SMILES notation for 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid?
The canonical SMILES for 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid is O=C(O)CC(Br)C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid?
The InChIKey is VEIRUEPKDQFTLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrClF2O3/c11-5(2-9(15)16)10(17)4-1-7(13)8(14)3-6(4)12/h1,3,5H,2H2,(H,15,16).
What are the key properties of 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid?
3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid has a molecular weight of 327.51 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-chloro-4,5-difluorophenyl)-4-oxobutanoic acid is sourced from PubChem (CID 107475874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).