(1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate

C10H9BrFNO3 — CID 47009467

IUPAC(1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Br)C(N)=O
InChIInChI=1S/C10H9BrFNO3/c1-5(9(13)14)16-10(15)7-3-2-6(12)4-8(7)11/h2-5H,1H3,(H2,13,14)
InChIKeyMTASTTMTGHFOAB-UHFFFAOYSA-N
MW290.09 g/mol
LogP1.62
Rot. Bonds3

About (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate

(1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate (PubChem CID 47009467) has the molecular formula C10H9BrFNO3 and a molecular weight of 290.09 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate
PubChem CID47009467
Molecular FormulaC10H9BrFNO3
Molecular Weight290.09 g/mol
Exact Mass288.97
IUPAC Name(1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate
SMILESCC(OC(=O)c1ccc(F)cc1Br)C(N)=O
InChIInChI=1S/C10H9BrFNO3/c1-5(9(13)14)16-10(15)7-3-2-6(12)4-8(7)11/h2-5H,1H3,(H2,13,14)
InChIKeyMTASTTMTGHFOAB-UHFFFAOYSA-N
XLogP1.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.09
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate (CID 47009467) is (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate is CC(OC(=O)c1ccc(F)cc1Br)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate?
The InChIKey is MTASTTMTGHFOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFNO3/c1-5(9(13)14)16-10(15)7-3-2-6(12)4-8(7)11/h2-5H,1H3,(H2,13,14).
What are the key properties of (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate?
(1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate has a molecular weight of 290.09 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 47009467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).