6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one

C18H6F6N2O4 — CID 1107280

IUPAC6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(C(F)(F)F)nc2ccc(-c3ccc4nc(C(F)(F)F)oc(=O)c4c3)cc12
InChIInChI=1S/C18H6F6N2O4/c19-17(20,21)15-25-11-3-1-7(5-9(11)13(27)29-15)8-2-4-12-10(6-8)14(28)30-16(26-12)18(22,23)24/h1-6H
InChIKeyYKBONPUYSHALPS-UHFFFAOYSA-N
MW428.24 g/mol
LogP4.39
Rot. Bonds1

About 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one

6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one (PubChem CID 1107280) has the molecular formula C18H6F6N2O4 and a molecular weight of 428.24 g/mol. Its IUPAC name is 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one
PubChem CID1107280
Molecular FormulaC18H6F6N2O4
Molecular Weight428.24 g/mol
Exact Mass428.02
IUPAC Name6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one
SMILESO=c1oc(C(F)(F)F)nc2ccc(-c3ccc4nc(C(F)(F)F)oc(=O)c4c3)cc12
InChIInChI=1S/C18H6F6N2O4/c19-17(20,21)15-25-11-3-1-7(5-9(11)13(27)29-15)8-2-4-12-10(6-8)14(28)30-16(26-12)18(22,23)24/h1-6H
InChIKeyYKBONPUYSHALPS-UHFFFAOYSA-N
XLogP4.39
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one (CID 1107280) is 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one is O=c1oc(C(F)(F)F)nc2ccc(-c3ccc4nc(C(F)(F)F)oc(=O)c4c3)cc12.
What is the InChIKey of 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
The InChIKey is YKBONPUYSHALPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H6F6N2O4/c19-17(20,21)15-25-11-3-1-7(5-9(11)13(27)29-15)8-2-4-12-10(6-8)14(28)30-16(26-12)18(22,23)24/h1-6H.
What are the key properties of 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one?
6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one has a molecular weight of 428.24 g/mol, XLogP of 4.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-oxo-2-(trifluoromethyl)-3,1-benzoxazin-6-yl]-2-(trifluoromethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 1107280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).