methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate

C11H11BrF2O3 — CID 171369237

IUPACmethyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
SMILESCOC(=O)c1c(Br)ccc(OCC(F)F)c1C
InChIInChI=1S/C11H11BrF2O3/c1-6-8(17-5-9(13)14)4-3-7(12)10(6)11(15)16-2/h3-4,9H,5H2,1-2H3
InChIKeyDWBAIEZHYSYQRU-UHFFFAOYSA-N
MW309.11 g/mol
LogP3.19
Rot. Bonds4

About methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate

methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate (PubChem CID 171369237) has the molecular formula C11H11BrF2O3 and a molecular weight of 309.11 g/mol. Its IUPAC name is methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
PubChem CID171369237
Molecular FormulaC11H11BrF2O3
Molecular Weight309.11 g/mol
Exact Mass307.99
IUPAC Namemethyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
SMILESCOC(=O)c1c(Br)ccc(OCC(F)F)c1C
InChIInChI=1S/C11H11BrF2O3/c1-6-8(17-5-9(13)14)4-3-7(12)10(6)11(15)16-2/h3-4,9H,5H2,1-2H3
InChIKeyDWBAIEZHYSYQRU-UHFFFAOYSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-3-ethoxy-2-methylbenzoate
CID 86723776
methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate
CID 155486835
methyl 6-bromo-3-hydroxy-2-methylbenzoate
CID 77058981
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
1-bromo-4-(2,2-difluoroethoxy)-2,3-difluorobenzene
CID 138986532
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 2-amino-6-bromo-3-methoxybenzoate
CID 61070417
methyl 2,3-dibromo-6-(difluoromethoxy)benzoate
CID 134648331
methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095251
methyl 6-amino-2-(2,2-difluoroethoxy)-3-methylbenzoate
CID 62879964
methyl 3,6-dimethoxy-2-methylbenzoate
CID 10536412
methyl 2-(2,2-difluoroethoxy)-5-(1-hydroxyethyl)benzoate
CID 166001159

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate?
The IUPAC name of methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate (CID 171369237) is methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate.
What is the SMILES notation for methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate?
The canonical SMILES for methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate is COC(=O)c1c(Br)ccc(OCC(F)F)c1C.
What is the InChIKey of methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate?
The InChIKey is DWBAIEZHYSYQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O3/c1-6-8(17-5-9(13)14)4-3-7(12)10(6)11(15)16-2/h3-4,9H,5H2,1-2H3.
What are the key properties of methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate?
methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate has a molecular weight of 309.11 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate is sourced from PubChem (CID 171369237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).