ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate

C12H12ClF3O3 — CID 171019381

IUPACethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)cc(F)c1OC(F)F
InChIInChI=1S/C12H12ClF3O3/c1-2-18-10(17)5-8-3-7(6-13)4-9(14)11(8)19-12(15)16/h3-4,12H,2,5-6H2,1H3
InChIKeyINSWTFXKFUTCSC-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.27
Rot. Bonds6

About ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate

ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate (PubChem CID 171019381) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
PubChem CID171019381
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Nameethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1cc(CCl)cc(F)c1OC(F)F
InChIInChI=1S/C12H12ClF3O3/c1-2-18-10(17)5-8-3-7(6-13)4-9(14)11(8)19-12(15)16/h3-4,12H,2,5-6H2,1H3
InChIKeyINSWTFXKFUTCSC-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.27
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-(chloromethyl)-2-(difluoromethoxy)-3-nitrophenyl]acetate
CID 171019954
ethyl 2-[4-(chloromethyl)-2,6-difluorophenyl]acetate
CID 171020029
ethyl 2-[4-amino-3-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171011130
ethyl 2-[4-(chloromethyl)-2-fluoro-6-methylphenyl]acetate
CID 171020315
ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171016563
ethyl 2-[5-(chloromethyl)-2,3-dimethylphenyl]acetate
CID 171019006
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
ethyl 2-[4-chloro-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171004298
ethyl 2-[5-(chloromethyl)-3-cyano-2-fluorophenyl]acetate
CID 134655597
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
CID 171004231
methyl 2-[5-(chloromethyl)-3-(difluoromethoxy)-2-methylphenyl]acetate
CID 171019175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate (CID 171019381) is ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate is CCOC(=O)Cc1cc(CCl)cc(F)c1OC(F)F.
What is the InChIKey of ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate?
The InChIKey is INSWTFXKFUTCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c1-2-18-10(17)5-8-3-7(6-13)4-9(14)11(8)19-12(15)16/h3-4,12H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate?
ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate has a molecular weight of 296.67 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(chloromethyl)-2-(difluoromethoxy)-3-fluorophenyl]acetate is sourced from PubChem (CID 171019381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).