methyl 3,4-dichloro-5-(difluoromethoxy)benzoate

C9H6Cl2F2O3 — CID 121228221

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

About methyl 3,4-dichloro-5-(difluoromethoxy)benzoate

methyl 3,4-dichloro-5-(difluoromethoxy)benzoate (PubChem CID 121228221) has the molecular formula C9H6Cl2F2O3 and a molecular weight of 271.05 g/mol. Its IUPAC name is methyl 3,4-dichloro-5-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3,4-dichloro-5-(difluoromethoxy)benzoate
PubChem CID121228221
Molecular FormulaC9H6Cl2F2O3
Molecular Weight271.05 g/mol
Exact Mass269.97
IUPAC Namemethyl 3,4-dichloro-5-(difluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)c(Cl)c(OC(F)F)c1
InChIInChI=1S/C9H6Cl2F2O3/c1-15-8(14)4-2-5(10)7(11)6(3-4)16-9(12)13/h2-3,9H,1H3
InChIKeyDXLOVJHQYUOEMG-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

methyl 3,4-diamino-5-(difluoromethoxy)benzoate
CID 171030762
methyl 4,5-dichloro-2-(difluoromethoxy)benzoate
CID 121228224
methyl 4-amino-3-(difluoromethoxy)benzoate
CID 43380209
1-[3-chloro-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 171006356
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
methyl 3-bromo-5-(difluoromethoxy)-4-formylbenzoate
CID 171010649
1,2-dichloro-3-(difluoromethoxy)-5-methylbenzene
CID 130785589
methyl 4-(difluoromethoxy)-3,5-difluorobenzoate
CID 134648316
dimethyl 4-(difluoromethoxy)benzene-1,3-dicarboxylate
CID 173255270
ethyl 4-bromo-3-chloro-5-(difluoromethoxy)benzoate
CID 171006694
3,4-dichloro-5-methoxybenzoyl chloride
CID 21483940
methyl 3-(chloromethyl)-5-(difluoromethoxy)-4-nitrobenzoate
CID 171019477

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dichloro-5-(difluoromethoxy)benzoate?
The IUPAC name of methyl 3,4-dichloro-5-(difluoromethoxy)benzoate (CID 121228221) is methyl 3,4-dichloro-5-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 3,4-dichloro-5-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 3,4-dichloro-5-(difluoromethoxy)benzoate is COC(=O)c1cc(Cl)c(Cl)c(OC(F)F)c1.
What is the InChIKey of methyl 3,4-dichloro-5-(difluoromethoxy)benzoate?
The InChIKey is DXLOVJHQYUOEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2O3/c1-15-8(14)4-2-5(10)7(11)6(3-4)16-9(12)13/h2-3,9H,1H3.
What are the key properties of methyl 3,4-dichloro-5-(difluoromethoxy)benzoate?
methyl 3,4-dichloro-5-(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 3,4-dichloro-5-(difluoromethoxy)benzoate is sourced from PubChem (CID 121228221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).