methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate

C12H14BrFO4 — CID 88891029

IUPACmethyl 6-bromo-3,4-diethoxy-2-fluorobenzoate
SMILESCCOc1cc(Br)c(C(=O)OC)c(F)c1OCC
InChIInChI=1S/C12H14BrFO4/c1-4-17-8-6-7(13)9(12(15)16-3)10(14)11(8)18-5-2/h6H,4-5H2,1-3H3
InChIKeyRMHDBQICMQDVNG-UHFFFAOYSA-N
MW321.14 g/mol
LogP3.17
Rot. Bonds5

About methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate

methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate (PubChem CID 88891029) has the molecular formula C12H14BrFO4 and a molecular weight of 321.14 g/mol. Its IUPAC name is methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 6-bromo-3,4-diethoxy-2-fluorobenzoate
PubChem CID88891029
Molecular FormulaC12H14BrFO4
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Namemethyl 6-bromo-3,4-diethoxy-2-fluorobenzoate
SMILESCCOc1cc(Br)c(C(=O)OC)c(F)c1OCC
InChIInChI=1S/C12H14BrFO4/c1-4-17-8-6-7(13)9(12(15)16-3)10(14)11(8)18-5-2/h6H,4-5H2,1-3H3
InChIKeyRMHDBQICMQDVNG-UHFFFAOYSA-N
XLogP3.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-bromo-2,4-difluoro-3-methoxybenzoate
CID 118189517
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232605
methyl 6-bromo-3-ethoxy-2-methylbenzoate
CID 86723776
methyl 4-bromo-2-ethoxy-6-methylbenzoate
CID 133063068
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
dimethyl 3-methyl-5-[(3,4,5-triethoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2933338
6-bromo-4-ethoxy-2,3-difluorophenol
CID 84707726
methyl 5-bromo-2-ethoxy-4-(2-fluorophenyl)benzoate
CID 90423205
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 2-bromo-5-ethoxy-4-methylbenzoate
CID 175048680
methyl 4-[[[2-(2-bromo-4,5-diethoxyphenyl)acetyl]amino]methyl]benzoate
CID 55386442
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 1262301

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate?
The IUPAC name of methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate (CID 88891029) is methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate.
What is the SMILES notation for methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate?
The canonical SMILES for methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate is CCOc1cc(Br)c(C(=O)OC)c(F)c1OCC.
What is the InChIKey of methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate?
The InChIKey is RMHDBQICMQDVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO4/c1-4-17-8-6-7(13)9(12(15)16-3)10(14)11(8)18-5-2/h6H,4-5H2,1-3H3.
What are the key properties of methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate?
methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate has a molecular weight of 321.14 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate is sourced from PubChem (CID 88891029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).