2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone

C22H15BrF2N2O2 — CID 159465796

IUPAC2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone
SMILESCC(=O)c1ccnc2c(F)cccc12.O=C(CBr)c1ccnc2c(F)cccc12
InChIInChI=1S/C11H7BrFNO.C11H8FNO/c12-6-10(15)7-4-5-14-11-8(7)2-1-3-9(11)13;1-7(14)8-5-6-13-11-9(8)3-2-4-10(11)12/h1-5H,6H2;2-6H,1H3
InChIKeyLVDVWZNHRFFOBN-UHFFFAOYSA-N
MW457.27 g/mol
LogP5.53
Rot. Bonds3

About 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone

2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone (PubChem CID 159465796) has the molecular formula C22H15BrF2N2O2 and a molecular weight of 457.27 g/mol. Its IUPAC name is 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone
PubChem CID159465796
Molecular FormulaC22H15BrF2N2O2
Molecular Weight457.27 g/mol
Exact Mass456.03
IUPAC Name2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone
SMILESCC(=O)c1ccnc2c(F)cccc12.O=C(CBr)c1ccnc2c(F)cccc12
InChIInChI=1S/C11H7BrFNO.C11H8FNO/c12-6-10(15)7-4-5-14-11-8(7)2-1-3-9(11)13;1-7(14)8-5-6-13-11-9(8)3-2-4-10(11)12/h1-5H,6H2;2-6H,1H3
InChIKeyLVDVWZNHRFFOBN-UHFFFAOYSA-N
XLogP5.53
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.27
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone (CID 159465796) is 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone is CC(=O)c1ccnc2c(F)cccc12.O=C(CBr)c1ccnc2c(F)cccc12.
What is the InChIKey of 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone?
The InChIKey is LVDVWZNHRFFOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrFNO.C11H8FNO/c12-6-10(15)7-4-5-14-11-8(7)2-1-3-9(11)13;1-7(14)8-5-6-13-11-9(8)3-2-4-10(11)12/h1-5H,6H2;2-6H,1H3.
What are the key properties of 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone?
2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone has a molecular weight of 457.27 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(8-fluoroquinolin-4-yl)ethanone;1-(8-fluoroquinolin-4-yl)ethanone is sourced from PubChem (CID 159465796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).