methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate

C10H8BrF3O3 — CID 155486835

IUPACmethyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1OCC(F)F
InChIInChI=1S/C10H8BrF3O3/c1-16-10(15)9-6(12)2-5(11)3-7(9)17-4-8(13)14/h2-3,8H,4H2,1H3
InChIKeyMWUSZQMAYFTTIK-UHFFFAOYSA-N
MW313.07 g/mol
LogP3.02
Rot. Bonds4

About methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate

methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate (PubChem CID 155486835) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate
PubChem CID155486835
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Namemethyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(Br)cc1OCC(F)F
InChIInChI=1S/C10H8BrF3O3/c1-16-10(15)9-6(12)2-5(11)3-7(9)17-4-8(13)14/h2-3,8H,4H2,1H3
InChIKeyMWUSZQMAYFTTIK-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-bromo-3-(2,2-difluoroethoxy)-2-methylbenzoate
CID 171369237
CID 177341321
CID 177341321
methyl 4-bromo-2-fluoro-6-(2-iodophenoxy)benzoate
CID 166637684
methyl 4-bromo-2-ethoxy-6-methylbenzoate
CID 133063068
methyl 4-bromo-2-fluoro-6-(isocyanomethyl)benzoate
CID 170542093
methyl 2-amino-6-(2,2-difluoroethoxy)benzoate
CID 107341765
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
CID 131537933
methyl 5-bromo-2-(bromomethyl)-3-fluorobenzoate
CID 139349207
methyl 3-(2,2-difluoroethoxy)-4-sulfanylbenzoate
CID 150876746
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 2-bromo-3-(5-bromo-2-fluorophenoxy)propanoate
CID 114671584
4-bromo-N-(1-bromo-3-methoxypropan-2-yl)-2,6-difluorobenzamide
CID 114155269

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate?
The IUPAC name of methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate (CID 155486835) is methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate.
What is the SMILES notation for methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate?
The canonical SMILES for methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate is COC(=O)c1c(F)cc(Br)cc1OCC(F)F.
What is the InChIKey of methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate?
The InChIKey is MWUSZQMAYFTTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c1-16-10(15)9-6(12)2-5(11)3-7(9)17-4-8(13)14/h2-3,8H,4H2,1H3.
What are the key properties of methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate?
methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate has a molecular weight of 313.07 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate is sourced from PubChem (CID 155486835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).