2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one

C20H16F3NO2 — CID 132608149

IUPAC2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one
SMILESO=c1cc(-c2ccccc2CCCC(F)(F)F)nc(-c2ccccc2)o1
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)12-6-10-14-7-4-5-11-16(14)17-13-18(25)26-19(24-17)15-8-2-1-3-9-15/h1-5,7-9,11,13H,6,10,12H2
InChIKeyJSVKLCXPWFNPSY-UHFFFAOYSA-N
MW359.35 g/mol
LogP5.25
Rot. Bonds5

About 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one

2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one (PubChem CID 132608149) has the molecular formula C20H16F3NO2 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one.

Molecular Properties

Compound Name2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one
PubChem CID132608149
Molecular FormulaC20H16F3NO2
Molecular Weight359.35 g/mol
Exact Mass359.11
IUPAC Name2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one
SMILESO=c1cc(-c2ccccc2CCCC(F)(F)F)nc(-c2ccccc2)o1
InChIInChI=1S/C20H16F3NO2/c21-20(22,23)12-6-10-14-7-4-5-11-16(14)17-13-18(25)26-19(24-17)15-8-2-1-3-9-15/h1-5,7-9,11,13H,6,10,12H2
InChIKeyJSVKLCXPWFNPSY-UHFFFAOYSA-N
XLogP5.25
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one?
The IUPAC name of 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one (CID 132608149) is 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one.
What is the SMILES notation for 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one?
The canonical SMILES for 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one is O=c1cc(-c2ccccc2CCCC(F)(F)F)nc(-c2ccccc2)o1.
What is the InChIKey of 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one?
The InChIKey is JSVKLCXPWFNPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO2/c21-20(22,23)12-6-10-14-7-4-5-11-16(14)17-13-18(25)26-19(24-17)15-8-2-1-3-9-15/h1-5,7-9,11,13H,6,10,12H2.
What are the key properties of 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one?
2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one has a molecular weight of 359.35 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-[2-(4,4,4-trifluorobutyl)phenyl]-1,3-oxazin-6-one is sourced from PubChem (CID 132608149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).