methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate

C11H12BrFO3 — CID 171017298

IUPACmethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(F)cc(OC)c1CBr
InChIInChI=1S/C11H12BrFO3/c1-15-10-5-8(13)3-7(9(10)6-12)4-11(14)16-2/h3,5H,4,6H2,1-2H3
InChIKeyURKXALBMZCIXPW-UHFFFAOYSA-N
MW291.12 g/mol
LogP2.44
Rot. Bonds4

About methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate

methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate (PubChem CID 171017298) has the molecular formula C11H12BrFO3 and a molecular weight of 291.12 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
PubChem CID171017298
Molecular FormulaC11H12BrFO3
Molecular Weight291.12 g/mol
Exact Mass290.00
IUPAC Namemethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
SMILESCOC(=O)Cc1cc(F)cc(OC)c1CBr
InChIInChI=1S/C11H12BrFO3/c1-15-10-5-8(13)3-7(9(10)6-12)4-11(14)16-2/h3,5H,4,6H2,1-2H3
InChIKeyURKXALBMZCIXPW-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

ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711
2-[2-(bromomethyl)-4-fluoro-6-methoxyphenyl]acetic acid
CID 171024915
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
2-(bromomethyl)-1,5-difluoro-3-methoxybenzene
CID 130786949
methyl 2-(bromomethyl)-4-fluoro-6-methoxybenzoate
CID 171017402
methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
CID 171019426
ethyl 2-[5-bromo-2-(bromomethyl)-3-methoxyphenyl]acetate
CID 171006287
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methylphenyl]acetate
CID 171017496
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 2-[5-bromo-2-(bromomethyl)-3-methylphenyl]acetate
CID 171023295
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate (CID 171017298) is methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate is COC(=O)Cc1cc(F)cc(OC)c1CBr.
What is the InChIKey of methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate?
The InChIKey is URKXALBMZCIXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO3/c1-15-10-5-8(13)3-7(9(10)6-12)4-11(14)16-2/h3,5H,4,6H2,1-2H3.
What are the key properties of methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate?
methyl 2-[2-(bromomethyl)-5-fluoro-3-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-3-methoxyphenyl]acetate is sourced from PubChem (CID 171017298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).