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

C11H12BrFO2 — CID 171018002

IUPACmethyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(C)cc1CBr
InChIInChI=1S/C11H12BrFO2/c1-7-3-9(6-12)8(4-10(7)13)5-11(14)15-2/h3-4H,5-6H2,1-2H3
InChIKeyUODYLSUJHOGZSM-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.74
Rot. Bonds3

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

methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate (PubChem CID 171018002) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
PubChem CID171018002
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Namemethyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
SMILESCOC(=O)Cc1cc(F)c(C)cc1CBr
InChIInChI=1S/C11H12BrFO2/c1-7-3-9(6-12)8(4-10(7)13)5-11(14)15-2/h3-4H,5-6H2,1-2H3
InChIKeyUODYLSUJHOGZSM-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
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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Related Compounds

methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
methyl 2-[4-(bromomethyl)-2-chloro-5-methylphenyl]acetate
CID 171014254
methyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)acetate
CID 131424845
ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017342
methyl 2-[2-(chloromethyl)-4,5-difluorophenyl]acetate
CID 171019400
methyl 2-(4-amino-5-fluoro-2-methylphenyl)acetate
CID 131302688
methyl 2-[2-(chloromethyl)-4,5-dimethylphenyl]acetate
CID 171020528
methyl 2-(3,4-dibromo-2,5-difluorophenyl)acetate
CID 121228008
methyl 2-(2,5-difluoro-4-hydroxyphenyl)acetate
CID 91755192

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate?
The IUPAC name of methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate (CID 171018002) is methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate?
The canonical SMILES for methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate is COC(=O)Cc1cc(F)c(C)cc1CBr.
What is the InChIKey of methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate?
The InChIKey is UODYLSUJHOGZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-7-3-9(6-12)8(4-10(7)13)5-11(14)15-2/h3-4H,5-6H2,1-2H3.
What are the key properties of methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate?
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate has a molecular weight of 275.12 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate is sourced from PubChem (CID 171018002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).