methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate

C10H10BrFO2 — CID 171018123

IUPACmethyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)cc1CBr
InChIInChI=1S/C10H10BrFO2/c1-6-3-7(5-11)8(4-9(6)12)10(13)14-2/h3-4H,5H2,1-2H3
InChIKeyLPOPLYUMQLZCHM-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.82
Rot. Bonds2

About methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate

methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate (PubChem CID 171018123) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
PubChem CID171018123
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namemethyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
SMILESCOC(=O)c1cc(F)c(C)cc1CBr
InChIInChI=1S/C10H10BrFO2/c1-6-3-7(5-11)8(4-9(6)12)10(13)14-2/h3-4H,5H2,1-2H3
InChIKeyLPOPLYUMQLZCHM-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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-(chloromethyl)-4-fluoro-5-methylbenzoate
CID 171020390
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002
methyl 3-(bromomethyl)-4,5-difluorobenzoate
CID 146371093
methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
CID 171018325
methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
ethane;methyl 2,5-bis(bromomethyl)benzoate
CID 144791085
methyl 2-(bromomethyl)-5-hydroxybenzoate
CID 70312474
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
methyl 5-bromo-4-fluoro-2-(hydroxymethyl)benzoate
CID 163395449
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
3-(bromomethyl)-4-methoxycarbonylbenzoic acid
CID 141496614
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate?
The IUPAC name of methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate (CID 171018123) is methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate.
What is the SMILES notation for methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate?
The canonical SMILES for methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate is COC(=O)c1cc(F)c(C)cc1CBr.
What is the InChIKey of methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate?
The InChIKey is LPOPLYUMQLZCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-6-3-7(5-11)8(4-9(6)12)10(13)14-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate?
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate has a molecular weight of 261.09 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 171018123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).