methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate

C11H10BrF3O3 — CID 171017398

IUPACmethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)c(OC(F)F)cc1F
InChIInChI=1S/C11H10BrF3O3/c1-17-10(16)3-6-2-7(5-12)9(4-8(6)13)18-11(14)15/h2,4,11H,3,5H2,1H3
InChIKeyKBKXMJWWQFAXOX-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate

methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate (PubChem CID 171017398) has the molecular formula C11H10BrF3O3 and a molecular weight of 327.10 g/mol. Its IUPAC name is methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
PubChem CID171017398
Molecular FormulaC11H10BrF3O3
Molecular Weight327.10 g/mol
Exact Mass325.98
IUPAC Namemethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(CBr)c(OC(F)F)cc1F
InChIInChI=1S/C11H10BrF3O3/c1-17-10(16)3-6-2-7(5-12)9(4-8(6)13)18-11(14)15/h2,4,11H,3,5H2,1H3
InChIKeyKBKXMJWWQFAXOX-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-methylphenyl]acetate
CID 171017182
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
methyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171017876
methyl 2-[5-bromo-2-(bromomethyl)-3-(difluoromethoxy)phenyl]acetate
CID 171019426
methyl 2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017399
methyl 2-[5-(bromomethyl)-2-fluoro-4-nitrophenyl]acetate
CID 171018826
ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171012483
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
methyl 2-[2-(bromomethyl)-5-fluoro-4-methoxyphenyl]acetate
CID 171017348
methyl 2-[2-bromo-3-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171010904
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
methyl 2-[2-(bromomethyl)-5-fluoro-4-methylphenyl]acetate
CID 171018002

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate?
The IUPAC name of methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate (CID 171017398) is methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate is COC(=O)Cc1cc(CBr)c(OC(F)F)cc1F.
What is the InChIKey of methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate?
The InChIKey is KBKXMJWWQFAXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O3/c1-17-10(16)3-6-2-7(5-12)9(4-8(6)13)18-11(14)15/h2,4,11H,3,5H2,1H3.
What are the key properties of methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate?
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-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-[5-(bromomethyl)-4-(difluoromethoxy)-2-fluorophenyl]acetate is sourced from PubChem (CID 171017398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).