2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide

C12H20F3N3O — CID 103370683

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCOC2CCCCC21)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c13-12(14,15)8(11(16)17)7-18-5-6-19-10-4-2-1-3-9(10)18/h8-10H,1-7H2,(H3,16,17)
InChIKeyZQFGBNMQGYEAIT-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.74
Rot. Bonds3

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide (PubChem CID 103370683) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 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-trifluoropropanimidamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide
PubChem CID103370683
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(CN1CCOC2CCCCC21)C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c13-12(14,15)8(11(16)17)7-18-5-6-19-10-4-2-1-3-9(10)18/h8-10H,1-7H2,(H3,16,17)
InChIKeyZQFGBNMQGYEAIT-UHFFFAOYSA-N
XLogP1.74
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropan-1-amine
CID 103366269
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369365
3,3,3-Trifluoro-2-[[methyl(oxan-2-ylmethyl)amino]methyl]propanimidamide
CID 103370631
2-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)ethanimidamide
CID 61663681
3-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)propanimidamide
CID 61663682
4-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)butanimidamide
CID 61663683
3-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)-2-methylpropanimidamide
CID 61663734
3-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)pentanimidamide
CID 61663780
3-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)butanimidamide
CID 61663781
5-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)pentanimidamide
CID 61663782
2-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)propanimidamide
CID 61691579
2-(2,3,4a,5,6,7,8,8a-Octahydrobenzo[b][1,4]oxazin-4-yl)butanimidamide
CID 61698819

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-trifluoropropanimidamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide (CID 103370683) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide.
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-trifluoropropanimidamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)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-trifluoropropanimidamide?
The InChIKey is ZQFGBNMQGYEAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c13-12(14,15)8(11(16)17)7-18-5-6-19-10-4-2-1-3-9(10)18/h8-10H,1-7H2,(H3,16,17).
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-trifluoropropanimidamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,3,3-trifluoropropanimidamide has a molecular weight of 279.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-trifluoropropanimidamide is sourced from PubChem (CID 103370683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).