3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene

C21H24BrF2NO3 — CID 143755544

IUPAC3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene
SMILESCC(c1ccc(Br)cc1F)N1CCC(CCCO)OC1=O.Fc1ccccc1
InChIInChI=1S/C15H19BrFNO3.C6H5F/c1-10(13-5-4-11(16)9-14(13)17)18-7-6-12(3-2-8-19)21-15(18)20;7-6-4-2-1-3-5-6/h4-5,9-10,12,19H,2-3,6-8H2,1H3;1-5H
InChIKeyOPJHNSOVZQTVFO-UHFFFAOYSA-N
MW456.33 g/mol
LogP5.46
Rot. Bonds5

About 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene

3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene (PubChem CID 143755544) has the molecular formula C21H24BrF2NO3 and a molecular weight of 456.33 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene.

Molecular Properties

Compound Name3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene
PubChem CID143755544
Molecular FormulaC21H24BrF2NO3
Molecular Weight456.33 g/mol
Exact Mass455.09
IUPAC Name3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene
SMILESCC(c1ccc(Br)cc1F)N1CCC(CCCO)OC1=O.Fc1ccccc1
InChIInChI=1S/C15H19BrFNO3.C6H5F/c1-10(13-5-4-11(16)9-14(13)17)18-7-6-12(3-2-8-19)21-15(18)20;7-6-4-2-1-3-5-6/h4-5,9-10,12,19H,2-3,6-8H2,1H3;1-5H
InChIKeyOPJHNSOVZQTVFO-UHFFFAOYSA-N
XLogP5.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene?
The IUPAC name of 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene (CID 143755544) is 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene.
What is the SMILES notation for 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene?
The canonical SMILES for 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene is CC(c1ccc(Br)cc1F)N1CCC(CCCO)OC1=O.Fc1ccccc1.
What is the InChIKey of 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene?
The InChIKey is OPJHNSOVZQTVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3.C6H5F/c1-10(13-5-4-11(16)9-14(13)17)18-7-6-12(3-2-8-19)21-15(18)20;7-6-4-2-1-3-5-6/h4-5,9-10,12,19H,2-3,6-8H2,1H3;1-5H.
What are the key properties of 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene?
3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene has a molecular weight of 456.33 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-fluorophenyl)ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one;fluorobenzene is sourced from PubChem (CID 143755544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).