methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate

C9H7Br2FO2 — CID 172613347

IUPACmethyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
SMILESCOC(=O)C(Br)c1cc(Br)ccc1F
InChIInChI=1S/C9H7Br2FO2/c1-14-9(13)8(11)6-4-5(10)2-3-7(6)12/h2-4,8H,1H3
InChIKeyYKVWWFJPSNELEW-UHFFFAOYSA-N
MW325.96 g/mol
LogP3.20
Rot. Bonds2

About methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate

methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate (PubChem CID 172613347) has the molecular formula C9H7Br2FO2 and a molecular weight of 325.96 g/mol. Its IUPAC name is methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
PubChem CID172613347
Molecular FormulaC9H7Br2FO2
Molecular Weight325.96 g/mol
Exact Mass323.88
IUPAC Namemethyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate
SMILESCOC(=O)C(Br)c1cc(Br)ccc1F
InChIInChI=1S/C9H7Br2FO2/c1-14-9(13)8(11)6-4-5(10)2-3-7(6)12/h2-4,8H,1H3
InChIKeyYKVWWFJPSNELEW-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.96
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl (2R)-2-amino-2-(5-bromo-2-fluorophenyl)acetate;hydrochloride
CID 171220169
methyl 2-[(5-bromo-2-fluorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 55071559
methyl 5-bromo-2-(1-bromo-2-methoxy-2-oxoethyl)benzoate
CID 53429429
methyl 2-(5-bromo-2-fluorophenyl)-2-(4-chloroanilino)acetate
CID 60994342
methyl (3R)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171246499
methyl (3S)-3-amino-3-(5-bromo-2-fluorophenyl)-2,2-dimethylpropanoate
CID 171239785
methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate
CID 145375682
methyl 3-(5-bromo-2-fluorophenyl)-3-(dimethylamino)propanoate
CID 116910232
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584
2-(5-bromo-2-fluorophenyl)-2-chloroacetamide
CID 62226242

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate?
The IUPAC name of methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate (CID 172613347) is methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate?
The canonical SMILES for methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate is COC(=O)C(Br)c1cc(Br)ccc1F.
What is the InChIKey of methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate?
The InChIKey is YKVWWFJPSNELEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2FO2/c1-14-9(13)8(11)6-4-5(10)2-3-7(6)12/h2-4,8H,1H3.
What are the key properties of methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate?
methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate has a molecular weight of 325.96 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(5-bromo-2-fluorophenyl)acetate is sourced from PubChem (CID 172613347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).