1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one

C12H19F3N2O2 — CID 79806108

IUPAC1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC(N)(C(=O)N1CCOC2CCCCC21)C(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-11(16,12(13,14)15)10(18)17-6-7-19-9-5-3-2-4-8(9)17/h8-9H,2-7,16H2,1H3
InChIKeyUUZUQDZQNXAHGF-UHFFFAOYSA-N
MW280.29 g/mol
LogP1.44
Rot. Bonds1

About 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one (PubChem CID 79806108) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one
PubChem CID79806108
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Name1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one
SMILESCC(N)(C(=O)N1CCOC2CCCCC21)C(F)(F)F
InChIInChI=1S/C12H19F3N2O2/c1-11(16,12(13,14)15)10(18)17-6-7-19-9-5-3-2-4-8(9)17/h8-9H,2-7,16H2,1H3
InChIKeyUUZUQDZQNXAHGF-UHFFFAOYSA-N
XLogP1.44
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one?
The IUPAC name of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one (CID 79806108) is 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one.
What is the SMILES notation for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one?
The canonical SMILES for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one is CC(N)(C(=O)N1CCOC2CCCCC21)C(F)(F)F.
What is the InChIKey of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one?
The InChIKey is UUZUQDZQNXAHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2/c1-11(16,12(13,14)15)10(18)17-6-7-19-9-5-3-2-4-8(9)17/h8-9H,2-7,16H2,1H3.
What are the key properties of 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one?
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one has a molecular weight of 280.29 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-3,3,3-trifluoro-2-methylpropan-1-one is sourced from PubChem (CID 79806108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).