methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate

C10H10BrFO2 — CID 171018325

IUPACmethyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(CBr)cc(F)c1C
InChIInChI=1S/C10H10BrFO2/c1-6-8(10(13)14-2)3-7(5-11)4-9(6)12/h3-4H,5H2,1-2H3
InChIKeyXLIMLASGDIPORW-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.82
Rot. Bonds2

About methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate

methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate (PubChem CID 171018325) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
PubChem CID171018325
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namemethyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate
SMILESCOC(=O)c1cc(CBr)cc(F)c1C
InChIInChI=1S/C10H10BrFO2/c1-6-8(10(13)14-2)3-7(5-11)4-9(6)12/h3-4H,5H2,1-2H3
InChIKeyXLIMLASGDIPORW-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'}

Analyze methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-(bromomethyl)-2-fluoro-3-methylbenzoate
CID 164606411
methyl 5-(cyanomethyl)-3-fluoro-2-methylbenzoate
CID 117295477
methyl 5-(4-aminobutyl)-3-fluoro-2-methylbenzoate
CID 117350958
4-(3-fluoro-5-methoxycarbonyl-4-methylphenyl)butanoic acid
CID 117388529
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate;methyl 5-bromo-3-fluoro-2-methylbenzoate
CID 175797074
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
methyl 5-(bromomethyl)-2-chloro-3-methylbenzoate
CID 154726961
methyl 3-bromo-2,5-bis(bromomethyl)benzoate
CID 170075524
methyl 5-(bromomethyl)-2-methylbenzoate
CID 86212244
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123
methyl 5-(bromomethyl)-2-chloro-3-methoxybenzoate
CID 171013994

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate?
The IUPAC name of methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate (CID 171018325) is methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate?
The canonical SMILES for methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate is COC(=O)c1cc(CBr)cc(F)c1C.
What is the InChIKey of methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate?
The InChIKey is XLIMLASGDIPORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-6-8(10(13)14-2)3-7(5-11)4-9(6)12/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-(bromomethyl)-3-fluoro-2-methylbenzoate?
methyl 5-(bromomethyl)-3-fluoro-2-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 5-(bromomethyl)-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 171018325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).