methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate

C10H10BrFO2 — CID 99769923

IUPACmethyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(F)cc(CBr)c1
InChIInChI=1S/C10H10BrFO2/c1-14-10(13)5-7-2-8(6-11)4-9(12)3-7/h2-4H,5-6H2,1H3
InChIKeyNKJJEPOJMPSJSB-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.44
Rot. Bonds3

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

methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate (PubChem CID 99769923) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
PubChem CID99769923
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Namemethyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(F)cc(CBr)c1
InChIInChI=1S/C10H10BrFO2/c1-14-10(13)5-7-2-8(6-11)4-9(12)3-7/h2-4H,5-6H2,1H3
InChIKeyNKJJEPOJMPSJSB-UHFFFAOYSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate 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 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-[3-fluoro-5-(methylaminomethyl)phenyl]acetate
CID 162750314
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017298
methyl 2-[3-bromo-5-(3-bromo-2-oxopropyl)phenyl]acetate
CID 134634942
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171017876
1-(bromomethyl)-4-methylbenzene;methyl 2-(4-methylphenyl)acetate
CID 158061256
methyl 2-[2-(bromomethyl)-4,5-dimethylphenyl]acetate
CID 171017296
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010
methyl 2-(3-bromo-4-chloro-5-iodophenyl)acetate
CID 171027574
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate?
The IUPAC name of methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate (CID 99769923) is methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate is COC(=O)Cc1cc(F)cc(CBr)c1.
What is the InChIKey of methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate?
The InChIKey is NKJJEPOJMPSJSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-14-10(13)5-7-2-8(6-11)4-9(12)3-7/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate?
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate has a molecular weight of 261.09 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate is sourced from PubChem (CID 99769923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).