methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate

C10H10BrFO2 — CID 145375682

IUPACmethyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate
SMILESCOC(=O)C(Br)c1ccc(C)cc1F
InChIInChI=1S/C10H10BrFO2/c1-6-3-4-7(8(12)5-6)9(11)10(13)14-2/h3-5,9H,1-2H3
InChIKeyJUPGMRCIZZEPHX-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.74
Rot. Bonds2

About methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate

methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate (PubChem CID 145375682) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate
PubChem CID145375682
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namemethyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate
SMILESCOC(=O)C(Br)c1ccc(C)cc1F
InChIInChI=1S/C10H10BrFO2/c1-6-3-4-7(8(12)5-6)9(11)10(13)14-2/h3-5,9H,1-2H3
InChIKeyJUPGMRCIZZEPHX-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate?
The IUPAC name of methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate (CID 145375682) is methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate.
What is the SMILES notation for methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate?
The canonical SMILES for methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate is COC(=O)C(Br)c1ccc(C)cc1F.
What is the InChIKey of methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate?
The InChIKey is JUPGMRCIZZEPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-6-3-4-7(8(12)5-6)9(11)10(13)14-2/h3-5,9H,1-2H3.
What are the key properties of methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate?
methyl 2-bromo-2-(2-fluoro-4-methylphenyl)acetate has a molecular weight of 261.09 g/mol, XLogP of 2.74, 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-(2-fluoro-4-methylphenyl)acetate is sourced from PubChem (CID 145375682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).