methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate

C10H7BrClFO3 — CID 81440971

IUPACmethyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccc(Br)c(F)c1
InChIInChI=1S/C10H7BrClFO3/c1-16-10(15)9(14)8(12)5-2-3-6(11)7(13)4-5/h2-4,8H,1H3
InChIKeyQWQWWTRBXCAKIV-UHFFFAOYSA-N
MW309.52 g/mol
LogP2.61
Rot. Bonds3

About methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate

methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate (PubChem CID 81440971) has the molecular formula C10H7BrClFO3 and a molecular weight of 309.52 g/mol. Its IUPAC name is methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate
PubChem CID81440971
Molecular FormulaC10H7BrClFO3
Molecular Weight309.52 g/mol
Exact Mass307.93
IUPAC Namemethyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate
SMILESCOC(=O)C(=O)C(Cl)c1ccc(Br)c(F)c1
InChIInChI=1S/C10H7BrClFO3/c1-16-10(15)9(14)8(12)5-2-3-6(11)7(13)4-5/h2-4,8H,1H3
InChIKeyQWQWWTRBXCAKIV-UHFFFAOYSA-N
XLogP2.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-bromo-3-fluorophenyl)-2-(methylamino)acetate
CID 81437181
1-(4-bromo-3-fluorophenyl)-1-methoxypropan-2-one
CID 83224753
methyl (3S)-3-chloro-3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropanoate
CID 124563395
methyl (3S)-3-amino-3-(4-bromo-3-fluorophenyl)-2,2-dimethylpropanoate
CID 171246949
1-bromo-4-[chloro-(4-methoxy-2-methylphenyl)methyl]-2-fluorobenzene
CID 63430104
2-(4-bromo-3-fluorophenyl)-3-methoxypropanoic acid
CID 166470648
1-(4-bromo-3-fluorophenyl)-2,2-dichloroethanol
CID 164892190
methyl 3-(4-chlorophenyl)-3-fluoro-2-oxopropanoate
CID 12886210
methyl 2-(4-bromo-3-fluorophenyl)-2-(butan-2-ylamino)acetate
CID 81436887
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
ethyl 4-(4-bromo-3-fluorophenyl)-3,4-dihydroxybutanoate
CID 171898467
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate?
The IUPAC name of methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate (CID 81440971) is methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate.
What is the SMILES notation for methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate?
The canonical SMILES for methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate is COC(=O)C(=O)C(Cl)c1ccc(Br)c(F)c1.
What is the InChIKey of methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate?
The InChIKey is QWQWWTRBXCAKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFO3/c1-16-10(15)9(14)8(12)5-2-3-6(11)7(13)4-5/h2-4,8H,1H3.
What are the key properties of methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate?
methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate has a molecular weight of 309.52 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromo-3-fluorophenyl)-3-chloro-2-oxopropanoate is sourced from PubChem (CID 81440971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).