ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate

C11H10ClF3O3 — CID 171018380

IUPACethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(F)cc1CCl
InChIInChI=1S/C11H10ClF3O3/c1-2-17-10(16)7-4-9(18-11(14)15)8(13)3-6(7)5-12/h3-4,11H,2,5H2,1H3
InChIKeyWQXLGWPPCPMDOJ-UHFFFAOYSA-N
MW282.64 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate

ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate (PubChem CID 171018380) has the molecular formula C11H10ClF3O3 and a molecular weight of 282.64 g/mol. Its IUPAC name is ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
PubChem CID171018380
Molecular FormulaC11H10ClF3O3
Molecular Weight282.64 g/mol
Exact Mass282.03
IUPAC Nameethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(OC(F)F)c(F)cc1CCl
InChIInChI=1S/C11H10ClF3O3/c1-2-17-10(16)7-4-9(18-11(14)15)8(13)3-6(7)5-12/h3-4,11H,2,5H2,1H3
InChIKeyWQXLGWPPCPMDOJ-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 53.34
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

2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoic acid
CID 171021997
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
ethyl 2-bromo-4-(bromomethyl)-5-(difluoromethoxy)benzoate
CID 171004576
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 4-chloro-5-(difluoromethoxy)-2-formylbenzoate
CID 171005080
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate?
The IUPAC name of ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate (CID 171018380) is ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate?
The canonical SMILES for ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate is CCOC(=O)c1cc(OC(F)F)c(F)cc1CCl.
What is the InChIKey of ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate?
The InChIKey is WQXLGWPPCPMDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O3/c1-2-17-10(16)7-4-9(18-11(14)15)8(13)3-6(7)5-12/h3-4,11H,2,5H2,1H3.
What are the key properties of ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate?
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate has a molecular weight of 282.64 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate is sourced from PubChem (CID 171018380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).