2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C13H23F3N2O — CID 62567830

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)N1CCOC2CCCCC21
InChIInChI=1S/C13H23F3N2O/c1-10(8-17-9-13(14,15)16)18-6-7-19-12-5-3-2-4-11(12)18/h10-12,17H,2-9H2,1H3
InChIKeyLXGKHPXJYTWGJE-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.17
Rot. Bonds4

About 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62567830) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62567830
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCC(CNCC(F)(F)F)N1CCOC2CCCCC21
InChIInChI=1S/C13H23F3N2O/c1-10(8-17-9-13(14,15)16)18-6-7-19-12-5-3-2-4-11(12)18/h10-12,17H,2-9H2,1H3
InChIKeyLXGKHPXJYTWGJE-UHFFFAOYSA-N
XLogP2.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine 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-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62567830) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is CC(CNCC(F)(F)F)N1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is LXGKHPXJYTWGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-10(8-17-9-13(14,15)16)18-6-7-19-12-5-3-2-4-11(12)18/h10-12,17H,2-9H2,1H3.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 280.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 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-yl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62567830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).