methyl 4,5-dichloro-2-(difluoromethoxy)benzoate

C9H6Cl2F2O3 — CID 121228224

IUPACmethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1OC(F)F
InChIInChI=1S/C9H6Cl2F2O3/c1-15-8(14)4-2-5(10)6(11)3-7(4)16-9(12)13/h2-3,9H,1H3
InChIKeyFJKLGYKORWPVLS-UHFFFAOYSA-N
MW271.05 g/mol
LogP3.38
Rot. Bonds3

About methyl 4,5-dichloro-2-(difluoromethoxy)benzoate

methyl 4,5-dichloro-2-(difluoromethoxy)benzoate (PubChem CID 121228224) has the molecular formula C9H6Cl2F2O3 and a molecular weight of 271.05 g/mol. Its IUPAC name is methyl 4,5-dichloro-2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
PubChem CID121228224
Molecular FormulaC9H6Cl2F2O3
Molecular Weight271.05 g/mol
Exact Mass269.97
IUPAC Namemethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)cc1OC(F)F
InChIInChI=1S/C9H6Cl2F2O3/c1-15-8(14)4-2-5(10)6(11)3-7(4)16-9(12)13/h2-3,9H,1H3
InChIKeyFJKLGYKORWPVLS-UHFFFAOYSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.05
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228210
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
methyl 3,4-dichloro-5-(difluoromethoxy)benzoate
CID 121228221
methyl 5-(bromomethyl)-2-(difluoromethoxy)-4-fluorobenzoate
CID 171016355
ethyl 4-chloro-2-(difluoromethoxy)-5-fluorobenzoate
CID 171005077
methyl 5-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646721
methyl 5-bromo-2-(difluoromethoxy)-4-formylbenzoate
CID 171011223
methyl 5-(chloromethyl)-4-cyano-2-(difluoromethoxy)benzoate
CID 134646289
1-[4-chloro-2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 171006406
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfamoyl]benzoate
CID 2445690

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dichloro-2-(difluoromethoxy)benzoate?
The IUPAC name of methyl 4,5-dichloro-2-(difluoromethoxy)benzoate (CID 121228224) is methyl 4,5-dichloro-2-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 4,5-dichloro-2-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 4,5-dichloro-2-(difluoromethoxy)benzoate is COC(=O)c1cc(Cl)c(Cl)cc1OC(F)F.
What is the InChIKey of methyl 4,5-dichloro-2-(difluoromethoxy)benzoate?
The InChIKey is FJKLGYKORWPVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2O3/c1-15-8(14)4-2-5(10)6(11)3-7(4)16-9(12)13/h2-3,9H,1H3.
What are the key properties of methyl 4,5-dichloro-2-(difluoromethoxy)benzoate?
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate has a molecular weight of 271.05 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dichloro-2-(difluoromethoxy)benzoate is sourced from PubChem (CID 121228224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).