2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

C14H14F3N3O — CID 79764929

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCOC2CCCC21
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)12-5-4-9(8-18)13(19-12)20-6-7-21-11-3-1-2-10(11)20/h4-5,10-11H,1-3,6-7H2
InChIKeyDWLRBDCUWJDYAZ-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.73
Rot. Bonds1

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 79764929) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID79764929
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCOC2CCCC21
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)12-5-4-9(8-18)13(19-12)20-6-7-21-11-3-1-2-10(11)20/h4-5,10-11H,1-3,6-7H2
InChIKeyDWLRBDCUWJDYAZ-UHFFFAOYSA-N
XLogP2.73
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 79764929) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1N1CCOC2CCCC21.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DWLRBDCUWJDYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c15-14(16,17)12-5-4-9(8-18)13(19-12)20-6-7-21-11-3-1-2-10(11)20/h4-5,10-11H,1-3,6-7H2.
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 297.28 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 79764929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).