methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate

C11H12BrFO3 — CID 171017348

IUPACmethyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(OC)cc1CBr
InChIInChI=1S/C11H12BrFO3/c1-15-10-4-8(6-12)7(3-9(10)13)5-11(14)16-2/h3-4H,5-6H2,1-2H3
InChIKeyGOKOGPITBUFUJW-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate

methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate (PubChem CID 171017348) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
PubChem CID171017348
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Namemethyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(OC)cc1CBr
InChIInChI=1S/C11H12BrFO3/c1-15-10-4-8(6-12)7(3-9(10)13)5-11(14)16-2/h3-4H,5-6H2,1-2H3
InChIKeyGOKOGPITBUFUJW-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017298
ethyl 2-[2-(chloromethyl)-4-fluoro-5-methoxyphenyl]acetate
CID 171019465
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
ethyl 2-[2-(bromomethyl)-5-methoxy-4-methylphenyl]acetate
CID 171017989
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171017398
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
CID 121228008
ethyl 2-(4-fluoro-5-methoxy-2-methylphenyl)acetate
CID 171008387
methyl 2-[5-(bromomethyl)-2-chloro-3-methoxyphenyl]acetate
CID 171013890

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate (CID 171017348) is methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate is COC(=O)Cc1cc(F)c(OC)cc1CBr.
What is the InChIKey of methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate?
The InChIKey is GOKOGPITBUFUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-15-10-4-8(6-12)7(3-9(10)13)5-11(14)16-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate?
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate has a molecular weight of 291.12 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate is sourced from PubChem (CID 171017348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).