1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one

C19H14BrClF3NO2 — CID 86645871

IUPAC1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one
SMILESCC(c1ccc(Br)cc1Cl)C(O)(c1ccc(=O)n2ccccc12)C(F)(F)F
InChIInChI=1S/C19H14BrClF3NO2/c1-11(13-6-5-12(20)10-15(13)21)18(27,19(22,23)24)14-7-8-17(26)25-9-3-2-4-16(14)25/h2-11,27H,1H3
InChIKeyMXXXGICAMFVDAA-UHFFFAOYSA-N
MW460.68 g/mol
LogP5.27
Rot. Bonds3

About 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one

1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one (PubChem CID 86645871) has the molecular formula C19H14BrClF3NO2 and a molecular weight of 460.68 g/mol. Its IUPAC name is 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one.

Molecular Properties

Compound Name1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one
PubChem CID86645871
Molecular FormulaC19H14BrClF3NO2
Molecular Weight460.68 g/mol
Exact Mass458.98
IUPAC Name1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one
SMILESCC(c1ccc(Br)cc1Cl)C(O)(c1ccc(=O)n2ccccc12)C(F)(F)F
InChIInChI=1S/C19H14BrClF3NO2/c1-11(13-6-5-12(20)10-15(13)21)18(27,19(22,23)24)14-7-8-17(26)25-9-3-2-4-16(14)25/h2-11,27H,1H3
InChIKeyMXXXGICAMFVDAA-UHFFFAOYSA-N
XLogP5.27
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one?
The IUPAC name of 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one (CID 86645871) is 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one.
What is the SMILES notation for 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one?
The canonical SMILES for 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one is CC(c1ccc(Br)cc1Cl)C(O)(c1ccc(=O)n2ccccc12)C(F)(F)F.
What is the InChIKey of 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one?
The InChIKey is MXXXGICAMFVDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClF3NO2/c1-11(13-6-5-12(20)10-15(13)21)18(27,19(22,23)24)14-7-8-17(26)25-9-3-2-4-16(14)25/h2-11,27H,1H3.
What are the key properties of 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one?
1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one has a molecular weight of 460.68 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-2-chlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]quinolizin-4-one is sourced from PubChem (CID 86645871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).