methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate

C9H6BrF3O2 — CID 131537933

IUPACmethyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O2/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3,8H,1H3
InChIKeyWYUXAHYMVDNYIF-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.31
Rot. Bonds2

About methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate

methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate (PubChem CID 131537933) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
PubChem CID131537933
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Namemethyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(F)F)cc1Br
InChIInChI=1S/C9H6BrF3O2/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3,8H,1H3
InChIKeyWYUXAHYMVDNYIF-UHFFFAOYSA-N
XLogP3.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-bromo-4,6-difluorobenzoate
CID 97290200
methyl 6-bromo-2,4-difluoro-3-methoxybenzoate
CID 118189517
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 7-bromo-5-fluoro-2,3-dihydro-1H-indene-4-carboxylate
CID 171487907
methyl 4-bromo-3,6-difluoro-2-methylbenzoate
CID 166077596
methyl 5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 130096508
methyl 4-bromo-6-(difluoromethyl)-2-methylpyridine-3-carboxylate
CID 130069478
methyl 4-bromo-2-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130069477
methyl 2-(difluoromethyl)-4,6-difluoropyridine-3-carboxylate
CID 134664214
methyl 4-bromo-2-(2,2-difluoroethoxy)-6-fluorobenzoate
CID 155486835
methyl 2,3-dibromo-6-fluorobenzoate
CID 121228061

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate?
The IUPAC name of methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate (CID 131537933) is methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate.
What is the SMILES notation for methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate?
The canonical SMILES for methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate is COC(=O)c1c(F)cc(C(F)F)cc1Br.
What is the InChIKey of methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate?
The InChIKey is WYUXAHYMVDNYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-15-9(14)7-5(10)2-4(8(12)13)3-6(7)11/h2-3,8H,1H3.
What are the key properties of methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate?
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate has a molecular weight of 283.04 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate is sourced from PubChem (CID 131537933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).