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

C12H13ClF2O3 — CID 171020023

IUPACethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(CCl)cc1OC(F)F
InChIInChI=1S/C12H13ClF2O3/c1-3-17-11(16)9-4-7(2)8(6-13)5-10(9)18-12(14)15/h4-5,12H,3,6H2,1-2H3
InChIKeyZCOZSMZRTSFCDF-UHFFFAOYSA-N
MW278.68 g/mol
LogP3.51
Rot. Bonds5

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

ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate (PubChem CID 171020023) has the molecular formula C12H13ClF2O3 and a molecular weight of 278.68 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
PubChem CID171020023
Molecular FormulaC12H13ClF2O3
Molecular Weight278.68 g/mol
Exact Mass278.05
IUPAC Nameethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)c(CCl)cc1OC(F)F
InChIInChI=1S/C12H13ClF2O3/c1-3-17-11(16)9-4-7(2)8(6-13)5-10(9)18-12(14)15/h4-5,12H,3,6H2,1-2H3
InChIKeyZCOZSMZRTSFCDF-UHFFFAOYSA-N
XLogP3.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.68
LogP ≤ 53.51
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 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
ethyl 2-(chloromethyl)-5-(difluoromethoxy)-4-fluorobenzoate
CID 171018380
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171018999
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
methyl 2-(chloromethyl)-4-(difluoromethoxy)-5-methylbenzoate
CID 171020042
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069
ethyl 5-amino-4-bromo-2-(difluoromethoxy)benzoate
CID 171019526
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
methyl 5-(chloromethyl)-4-(difluoromethoxy)-2-methylbenzoate
CID 171019397
methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate?
The IUPAC name of ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate (CID 171020023) is ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate.
What is the SMILES notation for ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate?
The canonical SMILES for ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate is CCOC(=O)c1cc(C)c(CCl)cc1OC(F)F.
What is the InChIKey of ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate?
The InChIKey is ZCOZSMZRTSFCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2O3/c1-3-17-11(16)9-4-7(2)8(6-13)5-10(9)18-12(14)15/h4-5,12H,3,6H2,1-2H3.
What are the key properties of ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate?
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate has a molecular weight of 278.68 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate is sourced from PubChem (CID 171020023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).