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

C16H27F3N2O2 — CID 86845357

IUPAC2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CN1CCOC2CCCCC21
InChIInChI=1S/C16H27F3N2O2/c1-12(2)9-21(11-16(17,18)19)15(22)10-20-7-8-23-14-6-4-3-5-13(14)20/h12-14H,3-11H2,1-2H3
InChIKeyKGNSQVVMMSFWNT-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.68
Rot. Bonds5

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

2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 86845357) has the molecular formula C16H27F3N2O2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID86845357
Molecular FormulaC16H27F3N2O2
Molecular Weight336.40 g/mol
Exact Mass336.20
IUPAC Name2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)CN(CC(F)(F)F)C(=O)CN1CCOC2CCCCC21
InChIInChI=1S/C16H27F3N2O2/c1-12(2)9-21(11-16(17,18)19)15(22)10-20-7-8-23-14-6-4-3-5-13(14)20/h12-14H,3-11H2,1-2H3
InChIKeyKGNSQVVMMSFWNT-UHFFFAOYSA-N
XLogP2.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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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-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide (CID 86845357) is 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is CC(C)CN(CC(F)(F)F)C(=O)CN1CCOC2CCCCC21.
What is the InChIKey of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KGNSQVVMMSFWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N2O2/c1-12(2)9-21(11-16(17,18)19)15(22)10-20-7-8-23-14-6-4-3-5-13(14)20/h12-14H,3-11H2,1-2H3.
What are the key properties of 2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide?
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 336.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 0 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-methylpropyl)-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 86845357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).