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

C12H12BrClF2O3 — CID 171012483

IUPACethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(OC(F)F)cc1Cl
InChIInChI=1S/C12H12BrClF2O3/c1-2-18-11(17)4-7-3-8(6-13)10(5-9(7)14)19-12(15)16/h3,5,12H,2,4,6H2,1H3
InChIKeyXIRIJILLMOSBGU-UHFFFAOYSA-N
MW357.58 g/mol
LogP3.94
Rot. Bonds6

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

ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate (PubChem CID 171012483) has the molecular formula C12H12BrClF2O3 and a molecular weight of 357.58 g/mol. Its IUPAC name is ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
PubChem CID171012483
Molecular FormulaC12H12BrClF2O3
Molecular Weight357.58 g/mol
Exact Mass355.96
IUPAC Nameethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
SMILESCCOC(=O)Cc1cc(CBr)c(OC(F)F)cc1Cl
InChIInChI=1S/C12H12BrClF2O3/c1-2-18-11(17)4-7-3-8(6-13)10(5-9(7)14)19-12(15)16/h3,5,12H,2,4,6H2,1H3
InChIKeyXIRIJILLMOSBGU-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.58
LogP ≤ 53.94
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-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-nitrophenyl]acetate
CID 171017336
ethyl 2-[5-(bromomethyl)-4-chloro-2-methylphenyl]acetate
CID 171012945
ethyl 2-[3-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171028412
ethyl 2-[4-chloro-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171004298
ethyl 2-[2,4-dichloro-6-(difluoromethoxy)phenyl]acetate
CID 121228272
ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171016563
ethyl 2-[2-chloro-3-(difluoromethoxy)phenyl]acetate
CID 171028407
methyl 2-[5-(bromomethyl)-4-(difluoromethoxy)-2-methylphenyl]acetate
CID 171017182
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
ethyl 2-[2-(bromomethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171017811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate (CID 171012483) is ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate is CCOC(=O)Cc1cc(CBr)c(OC(F)F)cc1Cl.
What is the InChIKey of ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate?
The InChIKey is XIRIJILLMOSBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClF2O3/c1-2-18-11(17)4-7-3-8(6-13)10(5-9(7)14)19-12(15)16/h3,5,12H,2,4,6H2,1H3.
What are the key properties of ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate?
ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate has a molecular weight of 357.58 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 171012483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).