methyl 3-amino-2-bromo-5-fluorobenzoate

C8H7BrFNO2 — CID 63022281

IUPACmethyl 3-amino-2-bromo-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(N)c1Br
InChIInChI=1S/C8H7BrFNO2/c1-13-8(12)5-2-4(10)3-6(11)7(5)9/h2-3H,11H2,1H3
InChIKeyRHDPQYAIQSOALR-UHFFFAOYSA-N
MW248.05 g/mol
LogP1.96
Rot. Bonds1

About methyl 3-amino-2-bromo-5-fluorobenzoate

methyl 3-amino-2-bromo-5-fluorobenzoate (PubChem CID 63022281) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is methyl 3-amino-2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-bromo-5-fluorobenzoate
PubChem CID63022281
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Namemethyl 3-amino-2-bromo-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)cc(N)c1Br
InChIInChI=1S/C8H7BrFNO2/c1-13-8(12)5-2-4(10)3-6(11)7(5)9/h2-3H,11H2,1H3
InChIKeyRHDPQYAIQSOALR-UHFFFAOYSA-N
XLogP1.96
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-bromo-5-fluorobenzoate?
The IUPAC name of methyl 3-amino-2-bromo-5-fluorobenzoate (CID 63022281) is methyl 3-amino-2-bromo-5-fluorobenzoate.
What is the SMILES notation for methyl 3-amino-2-bromo-5-fluorobenzoate?
The canonical SMILES for methyl 3-amino-2-bromo-5-fluorobenzoate is COC(=O)c1cc(F)cc(N)c1Br.
What is the InChIKey of methyl 3-amino-2-bromo-5-fluorobenzoate?
The InChIKey is RHDPQYAIQSOALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c1-13-8(12)5-2-4(10)3-6(11)7(5)9/h2-3H,11H2,1H3.
What are the key properties of methyl 3-amino-2-bromo-5-fluorobenzoate?
methyl 3-amino-2-bromo-5-fluorobenzoate has a molecular weight of 248.05 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-bromo-5-fluorobenzoate is sourced from PubChem (CID 63022281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).