7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one

C11H12F3N3O2 — CID 60891925

IUPAC7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CC(F)(F)F)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C11H12F3N3O2/c1-17(5-11(12,13)14)8-3-7-9(2-6(8)15)19-4-10(18)16-7/h2-3H,4-5,15H2,1H3,(H,16,18)
InChIKeyGQUIXEDSGHYUEW-UHFFFAOYSA-N
MW275.23 g/mol
LogP1.60
Rot. Bonds2

About 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one

7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 60891925) has the molecular formula C11H12F3N3O2 and a molecular weight of 275.23 g/mol. Its IUPAC name is 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID60891925
Molecular FormulaC11H12F3N3O2
Molecular Weight275.23 g/mol
Exact Mass275.09
IUPAC Name7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CC(F)(F)F)c1cc2c(cc1N)OCC(=O)N2
InChIInChI=1S/C11H12F3N3O2/c1-17(5-11(12,13)14)8-3-7-9(2-6(8)15)19-4-10(18)16-7/h2-3H,4-5,15H2,1H3,(H,16,18)
InChIKeyGQUIXEDSGHYUEW-UHFFFAOYSA-N
XLogP1.60
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.23
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-6-[methyl(pentyl)amino]-4H-1,4-benzoxazin-3-one
CID 43479334
7-amino-6-[cyclohexylmethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61444557
7-amino-6-[methyl(thiophen-2-ylmethyl)amino]-4H-1,4-benzoxazin-3-one
CID 43527335
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
7-amino-6-[1-methoxypropan-2-yl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 61450445
7-amino-6-[methyl-(4-methylcyclohexyl)amino]-4H-1,4-benzoxazin-3-one
CID 61439466
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-(ethylamino)-4H-1,4-benzoxazin-3-one
CID 43479176
7-amino-6-(butan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43479169
N-(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 43550407
6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 62687384

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one (CID 60891925) is 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one is CN(CC(F)(F)F)c1cc2c(cc1N)OCC(=O)N2.
What is the InChIKey of 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is GQUIXEDSGHYUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O2/c1-17(5-11(12,13)14)8-3-7-9(2-6(8)15)19-4-10(18)16-7/h2-3H,4-5,15H2,1H3,(H,16,18).
What are the key properties of 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one?
7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 275.23 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-[methyl(2,2,2-trifluoroethyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 60891925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).