methyl 2-bromo-2-(4-fluorophenyl)acetate

C9H8BrFO2 — CID 12717580

IUPACmethyl 2-bromo-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(Br)c1ccc(F)cc1
InChIInChI=1S/C9H8BrFO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyZDQQNZRQRARBNB-UHFFFAOYSA-N
MW247.06 g/mol
LogP2.43
Rot. Bonds2

About methyl 2-bromo-2-(4-fluorophenyl)acetate

methyl 2-bromo-2-(4-fluorophenyl)acetate (PubChem CID 12717580) has the molecular formula C9H8BrFO2 and a molecular weight of 247.06 g/mol. Its IUPAC name is methyl 2-bromo-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(4-fluorophenyl)acetate
PubChem CID12717580
Molecular FormulaC9H8BrFO2
Molecular Weight247.06 g/mol
Exact Mass245.97
IUPAC Namemethyl 2-bromo-2-(4-fluorophenyl)acetate
SMILESCOC(=O)C(Br)c1ccc(F)cc1
InChIInChI=1S/C9H8BrFO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3
InChIKeyZDQQNZRQRARBNB-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.06
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-bromo-2-(4-fluorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(4-fluorophenyl)acetate?
The IUPAC name of methyl 2-bromo-2-(4-fluorophenyl)acetate (CID 12717580) is methyl 2-bromo-2-(4-fluorophenyl)acetate.
What is the SMILES notation for methyl 2-bromo-2-(4-fluorophenyl)acetate?
The canonical SMILES for methyl 2-bromo-2-(4-fluorophenyl)acetate is COC(=O)C(Br)c1ccc(F)cc1.
What is the InChIKey of methyl 2-bromo-2-(4-fluorophenyl)acetate?
The InChIKey is ZDQQNZRQRARBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3.
What are the key properties of methyl 2-bromo-2-(4-fluorophenyl)acetate?
methyl 2-bromo-2-(4-fluorophenyl)acetate has a molecular weight of 247.06 g/mol, XLogP of 2.43, 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-(4-fluorophenyl)acetate is sourced from PubChem (CID 12717580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).