2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H20F3N3O2 — CID 103369365

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN1CCOC2CCCCC21)C(F)(F)F
InChIInChI=1S/C12H20F3N3O2/c13-12(14,15)8(11(16)17-19)7-18-5-6-20-10-4-2-1-3-9(10)18/h8-10,19H,1-7H2,(H2,16,17)
InChIKeyTWNUEYSJLXBLNL-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.55
Rot. Bonds3

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369365) has the molecular formula C12H20F3N3O2 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369365
Molecular FormulaC12H20F3N3O2
Molecular Weight295.31 g/mol
Exact Mass295.15
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESNC(=NO)C(CN1CCOC2CCCCC21)C(F)(F)F
InChIInChI=1S/C12H20F3N3O2/c13-12(14,15)8(11(16)17-19)7-18-5-6-20-10-4-2-1-3-9(10)18/h8-10,19H,1-7H2,(H2,16,17)
InChIKeyTWNUEYSJLXBLNL-UHFFFAOYSA-N
XLogP1.55
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369365) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is NC(=NO)C(CN1CCOC2CCCCC21)C(F)(F)F.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is TWNUEYSJLXBLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O2/c13-12(14,15)8(11(16)17-19)7-18-5-6-20-10-4-2-1-3-9(10)18/h8-10,19H,1-7H2,(H2,16,17).
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 295.31 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).