methyl 2,3-dibromo-6-(difluoromethoxy)benzoate

C9H6Br2F2O3 — CID 134648331

IUPACmethyl 2,3-dibromo-6-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(OC(F)F)ccc(Br)c1Br
InChIInChI=1S/C9H6Br2F2O3/c1-15-8(14)6-5(16-9(12)13)3-2-4(10)7(6)11/h2-3,9H,1H3
InChIKeyNSEDLBNOAHVDRL-UHFFFAOYSA-N
MW359.95 g/mol
LogP3.60
Rot. Bonds3

About methyl 2,3-dibromo-6-(difluoromethoxy)benzoate

methyl 2,3-dibromo-6-(difluoromethoxy)benzoate (PubChem CID 134648331) has the molecular formula C9H6Br2F2O3 and a molecular weight of 359.95 g/mol. Its IUPAC name is methyl 2,3-dibromo-6-(difluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2,3-dibromo-6-(difluoromethoxy)benzoate
PubChem CID134648331
Molecular FormulaC9H6Br2F2O3
Molecular Weight359.95 g/mol
Exact Mass357.87
IUPAC Namemethyl 2,3-dibromo-6-(difluoromethoxy)benzoate
SMILESCOC(=O)c1c(OC(F)F)ccc(Br)c1Br
InChIInChI=1S/C9H6Br2F2O3/c1-15-8(14)6-5(16-9(12)13)3-2-4(10)7(6)11/h2-3,9H,1H3
InChIKeyNSEDLBNOAHVDRL-UHFFFAOYSA-N
XLogP3.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.95
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[2,3-dibromo-6-(difluoromethoxy)phenyl]acetate
CID 134634019
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061
methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate
CID 171010650
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
methyl 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
methyl 2-[2-bromo-3-(difluoromethoxy)-6-fluorophenyl]acetate
CID 171010904
1,2-dibromo-4-(difluoromethoxy)-3-methylbenzene
CID 118820826
methyl 3-cyano-6-(difluoromethoxy)-2-(difluoromethyl)benzoate
CID 134646520
methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate
CID 171012622
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 2-cyano-6-(difluoromethoxy)-3-formylbenzoate
CID 134649553
methyl 2-(difluoromethoxy)-6-(3-methoxy-3-oxopropyl)benzoate
CID 134649355

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dibromo-6-(difluoromethoxy)benzoate?
The IUPAC name of methyl 2,3-dibromo-6-(difluoromethoxy)benzoate (CID 134648331) is methyl 2,3-dibromo-6-(difluoromethoxy)benzoate.
What is the SMILES notation for methyl 2,3-dibromo-6-(difluoromethoxy)benzoate?
The canonical SMILES for methyl 2,3-dibromo-6-(difluoromethoxy)benzoate is COC(=O)c1c(OC(F)F)ccc(Br)c1Br.
What is the InChIKey of methyl 2,3-dibromo-6-(difluoromethoxy)benzoate?
The InChIKey is NSEDLBNOAHVDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2F2O3/c1-15-8(14)6-5(16-9(12)13)3-2-4(10)7(6)11/h2-3,9H,1H3.
What are the key properties of methyl 2,3-dibromo-6-(difluoromethoxy)benzoate?
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate has a molecular weight of 359.95 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dibromo-6-(difluoromethoxy)benzoate is sourced from PubChem (CID 134648331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).