methyl 6-bromo-2,4-difluoro-3-methoxybenzoate

C9H7BrF2O3 — CID 118189517

IUPACmethyl 6-bromo-2,4-difluoro-3-methoxybenzoate
SMILESCOC(=O)c1c(Br)cc(F)c(OC)c1F
InChIInChI=1S/C9H7BrF2O3/c1-14-8-5(11)3-4(10)6(7(8)12)9(13)15-2/h3H,1-2H3
InChIKeyJTZONSNPKUDBSI-UHFFFAOYSA-N
MW281.05 g/mol
LogP2.52
Rot. Bonds2

About methyl 6-bromo-2,4-difluoro-3-methoxybenzoate

methyl 6-bromo-2,4-difluoro-3-methoxybenzoate (PubChem CID 118189517) has the molecular formula C9H7BrF2O3 and a molecular weight of 281.05 g/mol. Its IUPAC name is methyl 6-bromo-2,4-difluoro-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 6-bromo-2,4-difluoro-3-methoxybenzoate
PubChem CID118189517
Molecular FormulaC9H7BrF2O3
Molecular Weight281.05 g/mol
Exact Mass279.95
IUPAC Namemethyl 6-bromo-2,4-difluoro-3-methoxybenzoate
SMILESCOC(=O)c1c(Br)cc(F)c(OC)c1F
InChIInChI=1S/C9H7BrF2O3/c1-14-8-5(11)3-4(10)6(7(8)12)9(13)15-2/h3H,1-2H3
InChIKeyJTZONSNPKUDBSI-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
methyl 6-bromo-3,4-diethoxy-2-fluorobenzoate
CID 88891029
methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
CID 131537933
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
methyl 7-fluoro-6-methoxyquinoxaline-5-carboxylate
CID 59607978
methyl 7-bromo-5-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 171487907
methyl 3-acetyl-2,5-difluoro-4-methoxybenzoate
CID 175282660
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 2,3,6-trifluoro-4-hydroxy-5-methoxybenzoate
CID 174654457
methyl 5-bromo-2-methoxy-3,6-dimethylbenzoate
CID 50883037
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-2,4-difluoro-3-methoxybenzoate?
The IUPAC name of methyl 6-bromo-2,4-difluoro-3-methoxybenzoate (CID 118189517) is methyl 6-bromo-2,4-difluoro-3-methoxybenzoate.
What is the SMILES notation for methyl 6-bromo-2,4-difluoro-3-methoxybenzoate?
The canonical SMILES for methyl 6-bromo-2,4-difluoro-3-methoxybenzoate is COC(=O)c1c(Br)cc(F)c(OC)c1F.
What is the InChIKey of methyl 6-bromo-2,4-difluoro-3-methoxybenzoate?
The InChIKey is JTZONSNPKUDBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O3/c1-14-8-5(11)3-4(10)6(7(8)12)9(13)15-2/h3H,1-2H3.
What are the key properties of methyl 6-bromo-2,4-difluoro-3-methoxybenzoate?
methyl 6-bromo-2,4-difluoro-3-methoxybenzoate has a molecular weight of 281.05 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-2,4-difluoro-3-methoxybenzoate is sourced from PubChem (CID 118189517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).