2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one

C12H10F5NO2 — CID 10780190

IUPAC2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one
SMILESCC1(C)NC(=O)c2cc(C(F)(F)C(F)(F)F)ccc2O1
InChIInChI=1S/C12H10F5NO2/c1-10(2)18-9(19)7-5-6(3-4-8(7)20-10)11(13,14)12(15,16)17/h3-5H,1-2H3,(H,18,19)
InChIKeyGKORVLQCQOZUDP-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.20
Rot. Bonds1

About 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one

2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one (PubChem CID 10780190) has the molecular formula C12H10F5NO2 and a molecular weight of 295.21 g/mol. Its IUPAC name is 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one
PubChem CID10780190
Molecular FormulaC12H10F5NO2
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Name2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one
SMILESCC1(C)NC(=O)c2cc(C(F)(F)C(F)(F)F)ccc2O1
InChIInChI=1S/C12H10F5NO2/c1-10(2)18-9(19)7-5-6(3-4-8(7)20-10)11(13,14)12(15,16)17/h3-5H,1-2H3,(H,18,19)
InChIKeyGKORVLQCQOZUDP-UHFFFAOYSA-N
XLogP3.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one?
The IUPAC name of 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one (CID 10780190) is 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one.
What is the SMILES notation for 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one?
The canonical SMILES for 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one is CC1(C)NC(=O)c2cc(C(F)(F)C(F)(F)F)ccc2O1.
What is the InChIKey of 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one?
The InChIKey is GKORVLQCQOZUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO2/c1-10(2)18-9(19)7-5-6(3-4-8(7)20-10)11(13,14)12(15,16)17/h3-5H,1-2H3,(H,18,19).
What are the key properties of 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one?
2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one has a molecular weight of 295.21 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)-3H-1,3-benzoxazin-4-one is sourced from PubChem (CID 10780190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).