2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one

C25H17F6NO2 — CID 58870486

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one
SMILESCC(C)(c1ccccc1)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc(=O)c2c1
InChIInChI=1S/C25H17F6NO2/c1-23(2,15-6-4-3-5-7-15)16-8-9-20-19(13-16)22(33)34-21(32-20)14-10-17(24(26,27)28)12-18(11-14)25(29,30)31/h3-13H,1-2H3
InChIKeyYAJPXCYOBFGWMJ-UHFFFAOYSA-N
MW477.40 g/mol
LogP7.22
Rot. Bonds3

About 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one

2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one (PubChem CID 58870486) has the molecular formula C25H17F6NO2 and a molecular weight of 477.40 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one
PubChem CID58870486
Molecular FormulaC25H17F6NO2
Molecular Weight477.40 g/mol
Exact Mass477.12
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one
SMILESCC(C)(c1ccccc1)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc(=O)c2c1
InChIInChI=1S/C25H17F6NO2/c1-23(2,15-6-4-3-5-7-15)16-8-9-20-19(13-16)22(33)34-21(32-20)14-10-17(24(26,27)28)12-18(11-14)25(29,30)31/h3-13H,1-2H3
InChIKeyYAJPXCYOBFGWMJ-UHFFFAOYSA-N
XLogP7.22
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one (CID 58870486) is 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one is CC(C)(c1ccccc1)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc(=O)c2c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one?
The InChIKey is YAJPXCYOBFGWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NO2/c1-23(2,15-6-4-3-5-7-15)16-8-9-20-19(13-16)22(33)34-21(32-20)14-10-17(24(26,27)28)12-18(11-14)25(29,30)31/h3-13H,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one?
2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one has a molecular weight of 477.40 g/mol, XLogP of 7.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-6-(2-phenylpropan-2-yl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 58870486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).