methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate

C10H8BrF3O3 — CID 171016355

IUPACmethyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
SMILESCOC(=O)c1cc(CBr)c(F)cc1OC(F)F
InChIInChI=1S/C10H8BrF3O3/c1-16-9(15)6-2-5(4-11)7(12)3-8(6)17-10(13)14/h2-3,10H,4H2,1H3
InChIKeyOGFTXLOKOSRFJV-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.11
Rot. Bonds4

About methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate

methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate (PubChem CID 171016355) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
PubChem CID171016355
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Namemethyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
SMILESCOC(=O)c1cc(CBr)c(F)cc1OC(F)F
InChIInChI=1S/C10H8BrF3O3/c1-16-9(15)6-2-5(4-11)7(12)3-8(6)17-10(13)14/h2-3,10H,4H2,1H3
InChIKeyOGFTXLOKOSRFJV-UHFFFAOYSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.11
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

methyl 4-(bromomethyl)-5-cyano-2-(difluoromethoxy)benzoate
CID 134645971
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171017398
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397
methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
CID 171011223
methyl 2-(bromomethyl)-5-fluoro-4-methylbenzoate
CID 171018123
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171017876
methyl 3-(bromomethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171017345
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017182
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042

Frequently Asked Questions

What is the IUPAC name of methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate?
The IUPAC name of methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate (CID 171016355) is methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate.
What is the SMILES notation for methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate?
The canonical SMILES for methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate is COC(=O)c1cc(CBr)c(F)cc1OC(F)F.
What is the InChIKey of methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate?
The InChIKey is OGFTXLOKOSRFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c1-16-9(15)6-2-5(4-11)7(12)3-8(6)17-10(13)14/h2-3,10H,4H2,1H3.
What are the key properties of methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate?
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate has a molecular weight of 313.07 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate is sourced from PubChem (CID 171016355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).