2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile

C14H11F3N2O3 — CID 90913794

IUPAC2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#CC(C(=O)c1ccc(OC(F)(F)F)cc1)C1=NCCOC1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)22-10-3-1-9(2-4-10)13(20)11(7-18)12-8-21-6-5-19-12/h1-4,11H,5-6,8H2
InChIKeyYQNINUOYKPBJCF-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.38
Rot. Bonds4

About 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile

2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile (PubChem CID 90913794) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
PubChem CID90913794
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile
SMILESN#CC(C(=O)c1ccc(OC(F)(F)F)cc1)C1=NCCOC1
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)22-10-3-1-9(2-4-10)13(20)11(7-18)12-8-21-6-5-19-12/h1-4,11H,5-6,8H2
InChIKeyYQNINUOYKPBJCF-UHFFFAOYSA-N
XLogP2.38
TPSA71.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The IUPAC name of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile (CID 90913794) is 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile.
What is the SMILES notation for 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The canonical SMILES for 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile is N#CC(C(=O)c1ccc(OC(F)(F)F)cc1)C1=NCCOC1.
What is the InChIKey of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
The InChIKey is YQNINUOYKPBJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)22-10-3-1-9(2-4-10)13(20)11(7-18)12-8-21-6-5-19-12/h1-4,11H,5-6,8H2.
What are the key properties of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile?
2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile has a molecular weight of 312.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile is sourced from PubChem (CID 90913794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).