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

C14H18F3N3O — CID 106747568

IUPAC4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine
SMILESNc1cnc(C(F)(F)F)cc1N1CCOC2CCCCC21
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)13-7-11(9(18)8-19-13)20-5-6-21-12-4-2-1-3-10(12)20/h7-8,10,12H,1-6,18H2
InChIKeyJMZYFKKBUMNMLB-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.83
Rot. Bonds1

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

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine (PubChem CID 106747568) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine.

Molecular Properties

Compound Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine
PubChem CID106747568
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine
SMILESNc1cnc(C(F)(F)F)cc1N1CCOC2CCCCC21
InChIInChI=1S/C14H18F3N3O/c15-14(16,17)13-7-11(9(18)8-19-13)20-5-6-21-12-4-2-1-3-10(12)20/h7-8,10,12H,1-6,18H2
InChIKeyJMZYFKKBUMNMLB-UHFFFAOYSA-N
XLogP2.83
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine?
The IUPAC name of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine (CID 106747568) is 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine.
What is the SMILES notation for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine?
The canonical SMILES for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine is Nc1cnc(C(F)(F)F)cc1N1CCOC2CCCCC21.
What is the InChIKey of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine?
The InChIKey is JMZYFKKBUMNMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c15-14(16,17)13-7-11(9(18)8-19-13)20-5-6-21-12-4-2-1-3-10(12)20/h7-8,10,12H,1-6,18H2.
What are the key properties of 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine?
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine has a molecular weight of 301.31 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridin-3-amine is sourced from PubChem (CID 106747568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).