ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate

C13H15ClF2O3 — CID 171018999

IUPACethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)c(CCl)cc1C
InChIInChI=1S/C13H15ClF2O3/c1-3-18-12(17)6-9-5-11(19-13(15)16)10(7-14)4-8(9)2/h4-5,13H,3,6-7H2,1-2H3
InChIKeyDSJVIPSTNMZMRL-UHFFFAOYSA-N
MW292.71 g/mol
LogP3.44
Rot. Bonds6

About ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate

ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate (PubChem CID 171018999) has the molecular formula C13H15ClF2O3 and a molecular weight of 292.71 g/mol. Its IUPAC name is ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
PubChem CID171018999
Molecular FormulaC13H15ClF2O3
Molecular Weight292.71 g/mol
Exact Mass292.07
IUPAC Nameethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
SMILESCCOC(=O)Cc1cc(OC(F)F)c(CCl)cc1C
InChIInChI=1S/C13H15ClF2O3/c1-3-18-12(17)6-9-5-11(19-13(15)16)10(7-14)4-8(9)2/h4-5,13H,3,6-7H2,1-2H3
InChIKeyDSJVIPSTNMZMRL-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.71
LogP ≤ 53.44
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

methyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate
CID 171020112
ethyl 2-[4-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171015974
ethyl 4-(chloromethyl)-2-(difluoromethoxy)-5-methylbenzoate
CID 171020023
ethyl 2-[5-(bromomethyl)-2-(difluoromethoxy)-4-methylphenyl]acetate
CID 171016415
ethyl 2-[2-(chloromethyl)-4-(difluoromethoxy)-5-nitrophenyl]acetate
CID 171019675
ethyl 2-[4-chloro-5-(difluoromethoxy)-2-fluorophenyl]acetate
CID 171004298
ethyl 2-[2-(chloromethyl)-6-(difluoromethoxy)-3-methylphenyl]acetate
CID 171019073
ethyl 2-[2-(chloromethyl)-5-methoxy-4-methylphenyl]acetate
CID 171023725
2-[2-(chloromethyl)-5-(difluoromethoxy)-4-methylphenyl]acetic acid
CID 171022072
ethyl 2-[2-chloro-3-(difluoromethoxy)phenyl]acetate
CID 171028407
ethyl 2-[2-cyano-5-(difluoromethoxy)-4-ethylphenyl]acetate
CID 134614974
ethyl 2-[5-(bromomethyl)-2-chloro-4-(difluoromethoxy)phenyl]acetate
CID 171012483

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The IUPAC name of ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate (CID 171018999) is ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The canonical SMILES for ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate is CCOC(=O)Cc1cc(OC(F)F)c(CCl)cc1C.
What is the InChIKey of ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
The InChIKey is DSJVIPSTNMZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF2O3/c1-3-18-12(17)6-9-5-11(19-13(15)16)10(7-14)4-8(9)2/h4-5,13H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate?
ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate has a molecular weight of 292.71 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(chloromethyl)-5-(difluoromethoxy)-2-methylphenyl]acetate is sourced from PubChem (CID 171018999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).