methyl 2-bromo-4,6-difluorobenzoate

C8H5BrF2O2 — CID 97290200

IUPACmethyl 2-bromo-4,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C8H5BrF2O2/c1-13-8(12)7-5(9)2-4(10)3-6(7)11/h2-3H,1H3
InChIKeyGFYBACALZQKFBI-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.51
Rot. Bonds1

About methyl 2-bromo-4,6-difluorobenzoate

methyl 2-bromo-4,6-difluorobenzoate (PubChem CID 97290200) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is methyl 2-bromo-4,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-bromo-4,6-difluorobenzoate
PubChem CID97290200
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Namemethyl 2-bromo-4,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C8H5BrF2O2/c1-13-8(12)7-5(9)2-4(10)3-6(7)11/h2-3H,1H3
InChIKeyGFYBACALZQKFBI-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-4,6-difluorobenzoate?
The IUPAC name of methyl 2-bromo-4,6-difluorobenzoate (CID 97290200) is methyl 2-bromo-4,6-difluorobenzoate.
What is the SMILES notation for methyl 2-bromo-4,6-difluorobenzoate?
The canonical SMILES for methyl 2-bromo-4,6-difluorobenzoate is COC(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of methyl 2-bromo-4,6-difluorobenzoate?
The InChIKey is GFYBACALZQKFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c1-13-8(12)7-5(9)2-4(10)3-6(7)11/h2-3H,1H3.
What are the key properties of methyl 2-bromo-4,6-difluorobenzoate?
methyl 2-bromo-4,6-difluorobenzoate has a molecular weight of 251.03 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-4,6-difluorobenzoate is sourced from PubChem (CID 97290200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).