ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate

C12H12Br2F2O3 — CID 171004231

IUPACethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Br)c(OC(F)F)c(CBr)c1
InChIInChI=1S/C12H12Br2F2O3/c1-2-18-10(17)5-7-3-8(6-13)11(9(14)4-7)19-12(15)16/h3-4,12H,2,5-6H2,1H3
InChIKeyVFPAVONFQVHNBJ-UHFFFAOYSA-N
MW402.03 g/mol
LogP4.05
Rot. Bonds6

About ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate

ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate (PubChem CID 171004231) has the molecular formula C12H12Br2F2O3 and a molecular weight of 402.03 g/mol. Its IUPAC name is ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
PubChem CID171004231
Molecular FormulaC12H12Br2F2O3
Molecular Weight402.03 g/mol
Exact Mass399.91
IUPAC Nameethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(Br)c(OC(F)F)c(CBr)c1
InChIInChI=1S/C12H12Br2F2O3/c1-2-18-10(17)5-7-3-8(6-13)11(9(14)4-7)19-12(15)16/h3-4,12H,2,5-6H2,1H3
InChIKeyVFPAVONFQVHNBJ-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.03
LogP ≤ 54.05
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 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171016563
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[2-amino-4-bromo-3-(difluoromethoxy)phenyl]acetate
CID 171019944
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-6-methylphenyl]acetate
CID 171016120
ethyl 2-[3-(bromomethyl)-5-chloro-4-methylphenyl]acetate
CID 171013266
ethyl 2-(3-amino-5-bromo-4-fluorophenyl)acetate
CID 171019379
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
CID 171019381
ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171012483
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
CID 134652863
ethyl 2-[5-amino-2-bromo-4-(difluoromethoxy)phenyl]acetate
CID 171019228
ethyl 3,5-dibromo-2-(difluoromethoxy)benzoate
CID 134632750

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate (CID 171004231) is ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate is CCOC(=O)Cc1cc(Br)c(OC(F)F)c(CBr)c1.
What is the InChIKey of ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate?
The InChIKey is VFPAVONFQVHNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F2O3/c1-2-18-10(17)5-7-3-8(6-13)11(9(14)4-7)19-12(15)16/h3-4,12H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate?
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate has a molecular weight of 402.03 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 171004231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).