(4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate

C11H11BrFNO3 — CID 71974795

IUPAC(4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate
SMILESNC(=O)CCCOC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO3/c12-7-3-4-8(9(13)6-7)11(16)17-5-1-2-10(14)15/h3-4,6H,1-2,5H2,(H2,14,15)
InChIKeyLKSCBPMYUQGRDY-UHFFFAOYSA-N
MW304.11 g/mol
LogP2.01
Rot. Bonds5

About (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate

(4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate (PubChem CID 71974795) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.11 g/mol. Its IUPAC name is (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate
PubChem CID71974795
Molecular FormulaC11H11BrFNO3
Molecular Weight304.11 g/mol
Exact Mass302.99
IUPAC Name(4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate
SMILESNC(=O)CCCOC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO3/c12-7-3-4-8(9(13)6-7)11(16)17-5-1-2-10(14)15/h3-4,6H,1-2,5H2,(H2,14,15)
InChIKeyLKSCBPMYUQGRDY-UHFFFAOYSA-N
XLogP2.01
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate?
The IUPAC name of (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate (CID 71974795) is (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate.
What is the SMILES notation for (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate?
The canonical SMILES for (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate is NC(=O)CCCOC(=O)c1ccc(Br)cc1F.
What is the InChIKey of (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate?
The InChIKey is LKSCBPMYUQGRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c12-7-3-4-8(9(13)6-7)11(16)17-5-1-2-10(14)15/h3-4,6H,1-2,5H2,(H2,14,15).
What are the key properties of (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate?
(4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate has a molecular weight of 304.11 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxobutyl) 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 71974795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).