ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate

C11H10Br2F2O3 — CID 171004576

IUPACethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(CBr)cc1Br
InChIInChI=1S/C11H10Br2F2O3/c1-2-17-10(16)7-4-9(18-11(14)15)6(5-12)3-8(7)13/h3-4,11H,2,5H2,1H3
InChIKeyAYHKVJZOWUJUSW-UHFFFAOYSA-N
MW388.00 g/mol
LogP4.12
Rot. Bonds5

About ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate

ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate (PubChem CID 171004576) has the molecular formula C11H10Br2F2O3 and a molecular weight of 388.00 g/mol. Its IUPAC name is ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Nameethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
PubChem CID171004576
Molecular FormulaC11H10Br2F2O3
Molecular Weight388.00 g/mol
Exact Mass385.90
IUPAC Nameethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(CBr)cc1Br
InChIInChI=1S/C11H10Br2F2O3/c1-2-17-10(16)7-4-9(18-11(14)15)6(5-12)3-8(7)13/h3-4,11H,2,5H2,1H3
InChIKeyAYHKVJZOWUJUSW-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.00
LogP ≤ 54.12
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

ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 3-(bromomethyl)-5-(difluoromethoxy)-4-methylbenzoate
CID 171017068
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
ethyl 2-(bromomethyl)-4-(difluoromethoxy)-5-nitrobenzoate
CID 171017069
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171012483
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 4-(bromomethyl)-2-fluoro-5-methoxybenzoate
CID 130132937
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
ethyl 5-(3-bromo-2-oxopropyl)-2-(difluoromethoxy)benzoate
CID 134643050

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate?
The IUPAC name of ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate (CID 171004576) is ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate.
What is the SMILES notation for ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate?
The canonical SMILES for ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate is CCOC(=O)c1cc(OC(F)F)c(CBr)cc1Br.
What is the InChIKey of ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate?
The InChIKey is AYHKVJZOWUJUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2F2O3/c1-2-17-10(16)7-4-9(18-11(14)15)6(5-12)3-8(7)13/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate?
ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate has a molecular weight of 388.00 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 171004576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).