3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

C22H21F4NO3 — CID 18795546

IUPAC3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cc(C(F)(F)F)ccc2F)CO1
InChIInChI=1S/C22H21F4NO3/c1-13-18(14-7-5-4-6-8-14)20(29)27(12-30-13)21(2,3)19(28)16-11-15(22(24,25)26)9-10-17(16)23/h4-11,19,28H,12H2,1-3H3
InChIKeyCNCXUGKZTOQSNE-UHFFFAOYSA-N
MW423.41 g/mol
LogP4.90
Rot. Bonds4

About 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 18795546) has the molecular formula C22H21F4NO3 and a molecular weight of 423.41 g/mol. Its IUPAC name is 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID18795546
Molecular FormulaC22H21F4NO3
Molecular Weight423.41 g/mol
Exact Mass423.15
IUPAC Name3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cc(C(F)(F)F)ccc2F)CO1
InChIInChI=1S/C22H21F4NO3/c1-13-18(14-7-5-4-6-8-14)20(29)27(12-30-13)21(2,3)19(28)16-11-15(22(24,25)26)9-10-17(16)23/h4-11,19,28H,12H2,1-3H3
InChIKeyCNCXUGKZTOQSNE-UHFFFAOYSA-N
XLogP4.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 18795546) is 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2cc(C(F)(F)F)ccc2F)CO1.
What is the InChIKey of 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is CNCXUGKZTOQSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4NO3/c1-13-18(14-7-5-4-6-8-14)20(29)27(12-30-13)21(2,3)19(28)16-11-15(22(24,25)26)9-10-17(16)23/h4-11,19,28H,12H2,1-3H3.
What are the key properties of 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 423.41 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-fluoro-5-(trifluoromethyl)phenyl]-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).