6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C15H15F3N2O2 — CID 5327789

IUPAC6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCNc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2
InChIInChI=1S/C15H15F3N2O2/c1-9(2)6-7-14(15(16,17)18)11-8-10(19-3)4-5-12(11)20-13(21)22-14/h4-5,8-9,19H,1-3H3,(H,20,21)
InChIKeyZLKKLGIODOFFCC-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.71
Rot. Bonds1

About 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 5327789) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID5327789
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCNc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2
InChIInChI=1S/C15H15F3N2O2/c1-9(2)6-7-14(15(16,17)18)11-8-10(19-3)4-5-12(11)20-13(21)22-14/h4-5,8-9,19H,1-3H3,(H,20,21)
InChIKeyZLKKLGIODOFFCC-UHFFFAOYSA-N
XLogP3.71
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 5327789) is 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CNc1ccc2c(c1)C(C#CC(C)C)(C(F)(F)F)OC(=O)N2.
What is the InChIKey of 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is ZLKKLGIODOFFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-9(2)6-7-14(15(16,17)18)11-8-10(19-3)4-5-12(11)20-13(21)22-14/h4-5,8-9,19H,1-3H3,(H,20,21).
What are the key properties of 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 312.29 g/mol, XLogP of 3.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(3-methylbut-1-ynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 5327789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).