6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one

C11H11F3N2O2 — CID 115257791

IUPAC6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(CC(F)(F)F)C(=O)CO2
InChIInChI=1S/C11H11F3N2O2/c1-15-7-2-3-9-8(4-7)16(6-11(12,13)14)10(17)5-18-9/h2-4,15H,5-6H2,1H3
InChIKeyGZYUOMLFRUDBNA-UHFFFAOYSA-N
MW260.21 g/mol
LogP2.02
Rot. Bonds2

About 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one

6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one (PubChem CID 115257791) has the molecular formula C11H11F3N2O2 and a molecular weight of 260.21 g/mol. Its IUPAC name is 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
PubChem CID115257791
Molecular FormulaC11H11F3N2O2
Molecular Weight260.21 g/mol
Exact Mass260.08
IUPAC Name6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
SMILESCNc1ccc2c(c1)N(CC(F)(F)F)C(=O)CO2
InChIInChI=1S/C11H11F3N2O2/c1-15-7-2-3-9-8(4-7)16(6-11(12,13)14)10(17)5-18-9/h2-4,15H,5-6H2,1H3
InChIKeyGZYUOMLFRUDBNA-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 115219347
6-(methylamino)-3-oxo-1,4-benzoxazine-4-carbothioic S-acid
CID 115169850
1-[6-(methylamino)-3-oxo-1,4-benzoxazin-4-yl]propane-1,2-dione
CID 115175502
methyl 6-(methylamino)-3-oxo-1,4-benzoxazine-4-carboxylate
CID 115190502
6-(methylamino)-4-(3-sulfanylpropanoyl)-1,4-benzoxazin-3-one
CID 115167767
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-(methylamino)-4-piperidin-4-yl-1,4-benzoxazin-3-one
CID 115118403
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
6-(dimethylsulfamoylamino)-3-oxo-4-propyl-1,4-benzoxazine
CID 110504184
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
4,6-bis(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115227034

Frequently Asked Questions

What is the IUPAC name of 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one (CID 115257791) is 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one is CNc1ccc2c(c1)N(CC(F)(F)F)C(=O)CO2.
What is the InChIKey of 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one?
The InChIKey is GZYUOMLFRUDBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O2/c1-15-7-2-3-9-8(4-7)16(6-11(12,13)14)10(17)5-18-9/h2-4,15H,5-6H2,1H3.
What are the key properties of 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one?
6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one has a molecular weight of 260.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methylamino)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115257791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).