methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate

C11H10BrF3O3 — CID 171017876

IUPACmethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate
SMILESCOC(=O)Cc1c(F)cc(CBr)cc1OC(F)F
InChIInChI=1S/C11H10BrF3O3/c1-17-10(16)4-7-8(13)2-6(5-12)3-9(7)18-11(14)15/h2-3,11H,4-5H2,1H3
InChIKeyJZZMFUJBNPSUFS-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate

methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate (PubChem CID 171017876) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate
PubChem CID171017876
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Namemethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate
SMILESCOC(=O)Cc1c(F)cc(CBr)cc1OC(F)F
InChIInChI=1S/C11H10BrF3O3/c1-17-10(16)4-7-8(13)2-6(5-12)3-9(7)18-11(14)15/h2-3,11H,4-5H2,1H3
InChIKeyJZZMFUJBNPSUFS-UHFFFAOYSA-N
XLogP3.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.04
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 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171017398
methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
CID 171019426
methyl 2-[2-bromo-3-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171010904
methyl 2-[2,3-dibromo-6-(difluoromethoxy)phenyl]acetate
CID 134634019
methyl 2-[4-bromo-3-(difluoromethoxy)-5-methylphenyl]acetate
CID 171014004
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017182
methyl 2-[3,5-bis(bromomethyl)phenyl]acetate
CID 89250496
methyl 2-[4-(bromomethyl)-2,6-dichlorophenyl]acetate
CID 59419500
methyl 2-[3-(bromomethyl)-5-fluorophenyl]acetate
CID 99769923
methyl 2-(2,4,6-trifluorophenyl)acetate
CID 66608247
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
methyl 2-[5-(chloromethyl)-3-(difluoromethoxy)-2-methylphenyl]acetate
CID 171019175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate (CID 171017876) is methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate is COC(=O)Cc1c(F)cc(CBr)cc1OC(F)F.
What is the InChIKey of methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate?
The InChIKey is JZZMFUJBNPSUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-17-10(16)4-7-8(13)2-6(5-12)3-9(7)18-11(14)15/h2-3,11H,4-5H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate?
methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate has a molecular weight of 327.10 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate is sourced from PubChem (CID 171017876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).