methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate

C10H9BrF2O3 — CID 171010650

IUPACmethyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(Br)c1OC(F)F
InChIInChI=1S/C10H9BrF2O3/c1-5-3-4-6(11)8(16-10(12)13)7(5)9(14)15-2/h3-4,10H,1-2H3
InChIKeyLTSSGZQRSDCQQU-UHFFFAOYSA-N
MW295.08 g/mol
LogP3.15
Rot. Bonds3

About methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate

methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate (PubChem CID 171010650) has the molecular formula C10H9BrF2O3 and a molecular weight of 295.08 g/mol. Its IUPAC name is methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate
PubChem CID171010650
Molecular FormulaC10H9BrF2O3
Molecular Weight295.08 g/mol
Exact Mass293.97
IUPAC Namemethyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate
SMILESCOC(=O)c1c(C)ccc(Br)c1OC(F)F
InChIInChI=1S/C10H9BrF2O3/c1-5-3-4-6(11)8(16-10(12)13)7(5)9(14)15-2/h3-4,10H,1-2H3
InChIKeyLTSSGZQRSDCQQU-UHFFFAOYSA-N
XLogP3.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;methyl 3-bromo-2-fluoro-6-methylbenzoate
CID 145446517
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate
CID 134648331
methyl 3-bromo-2-iodo-6-methylbenzoate
CID 171033899
1-[6-amino-3-bromo-2-(difluoromethoxy)phenyl]ethanone
CID 171026919
1-bromo-3-chloro-2-(difluoromethoxy)-4-methylbenzene
CID 164895658
methyl 2-[3,6-dibromo-2-(difluoromethoxy)phenyl]acetate
CID 134634806
methyl 2-amino-6-bromo-3-methylbenzoate
CID 60836124
1,4-dibromo-2-(difluoromethoxy)-3-methylbenzene
CID 131188890
dimethyl 2-methoxy-4-methylbenzene-1,3-dicarboxylate
CID 121010380
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 3-cyano-2-(difluoromethoxy)-4-methylbenzoate
CID 134646354
ethyl 4-bromo-2-chloro-3-(difluoromethoxy)benzoate
CID 171006653

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate?
The IUPAC name of methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate (CID 171010650) is methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate.
What is the SMILES notation for methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate?
The canonical SMILES for methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate is COC(=O)c1c(C)ccc(Br)c1OC(F)F.
What is the InChIKey of methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate?
The InChIKey is LTSSGZQRSDCQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O3/c1-5-3-4-6(11)8(16-10(12)13)7(5)9(14)15-2/h3-4,10H,1-2H3.
What are the key properties of methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate?
methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate has a molecular weight of 295.08 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-(difluoromethoxy)-6-methylbenzoate is sourced from PubChem (CID 171010650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).