2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one

C16H4F11NO2 — CID 167523770

IUPAC2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
SMILESO=C1N(CC(F)(F)F)c2cc(-c3c(F)c(F)c(F)c(F)c3F)c(F)cc2OC1(F)F
InChIInChI=1S/C16H4F11NO2/c17-5-2-7-6(28(3-15(23,24)25)14(29)16(26,27)30-7)1-4(5)8-9(18)11(20)13(22)12(21)10(8)19/h1-2H,3H2
InChIKeyWIAWCZPFMOCKEH-UHFFFAOYSA-N
MW451.19 g/mol
LogP5.07
Rot. Bonds2

About 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one

2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one (PubChem CID 167523770) has the molecular formula C16H4F11NO2 and a molecular weight of 451.19 g/mol. Its IUPAC name is 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
PubChem CID167523770
Molecular FormulaC16H4F11NO2
Molecular Weight451.19 g/mol
Exact Mass451.01
IUPAC Name2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
SMILESO=C1N(CC(F)(F)F)c2cc(-c3c(F)c(F)c(F)c(F)c3F)c(F)cc2OC1(F)F
InChIInChI=1S/C16H4F11NO2/c17-5-2-7-6(28(3-15(23,24)25)14(29)16(26,27)30-7)1-4(5)8-9(18)11(20)13(22)12(21)10(8)19/h1-2H,3H2
InChIKeyWIAWCZPFMOCKEH-UHFFFAOYSA-N
XLogP5.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.19
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one (CID 167523770) is 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one is O=C1N(CC(F)(F)F)c2cc(-c3c(F)c(F)c(F)c(F)c3F)c(F)cc2OC1(F)F.
What is the InChIKey of 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one?
The InChIKey is WIAWCZPFMOCKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F11NO2/c17-5-2-7-6(28(3-15(23,24)25)14(29)16(26,27)30-7)1-4(5)8-9(18)11(20)13(22)12(21)10(8)19/h1-2H,3H2.
What are the key properties of 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one?
2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one has a molecular weight of 451.19 g/mol, XLogP of 5.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 167523770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).