methyl 4-bromo-3,5-difluorobenzoate

C8H5BrF2O2 — CID 86775235

IUPACmethyl 4-bromo-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-5(10)7(9)6(11)3-4/h2-3H,1H3
InChIKeyLJDAUJSNGVTBGT-UHFFFAOYSA-N
MW251.03 g/mol
LogP2.51
Rot. Bonds1

About methyl 4-bromo-3,5-difluorobenzoate

methyl 4-bromo-3,5-difluorobenzoate (PubChem CID 86775235) has the molecular formula C8H5BrF2O2 and a molecular weight of 251.03 g/mol. Its IUPAC name is methyl 4-bromo-3,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-3,5-difluorobenzoate
PubChem CID86775235
Molecular FormulaC8H5BrF2O2
Molecular Weight251.03 g/mol
Exact Mass249.94
IUPAC Namemethyl 4-bromo-3,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(Br)c(F)c1
InChIInChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-5(10)7(9)6(11)3-4/h2-3H,1H3
InChIKeyLJDAUJSNGVTBGT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3,5-difluorobenzoate?
The IUPAC name of methyl 4-bromo-3,5-difluorobenzoate (CID 86775235) is methyl 4-bromo-3,5-difluorobenzoate.
What is the SMILES notation for methyl 4-bromo-3,5-difluorobenzoate?
The canonical SMILES for methyl 4-bromo-3,5-difluorobenzoate is COC(=O)c1cc(F)c(Br)c(F)c1.
What is the InChIKey of methyl 4-bromo-3,5-difluorobenzoate?
The InChIKey is LJDAUJSNGVTBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2O2/c1-13-8(12)4-2-5(10)7(9)6(11)3-4/h2-3H,1H3.
What are the key properties of methyl 4-bromo-3,5-difluorobenzoate?
methyl 4-bromo-3,5-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 4-bromo-3,5-difluorobenzoate is sourced from PubChem (CID 86775235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).