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

C14H11F3N2O2 — CID 90977263

IUPAC2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(C(=O)c1ccc(C(F)(F)F)cc1)C1=NCCOC1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)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
InChIKeyRKHIBOVEQDVFCR-UHFFFAOYSA-N
MW296.25 g/mol
LogP2.50
Rot. Bonds3

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

2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 90977263) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID90977263
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Name2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CC(C(=O)c1ccc(C(F)(F)F)cc1)C1=NCCOC1
InChIInChI=1S/C14H11F3N2O2/c15-14(16,17)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
InChIKeyRKHIBOVEQDVFCR-UHFFFAOYSA-N
XLogP2.50
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile (CID 90977263) is 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile is N#CC(C(=O)c1ccc(C(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-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is RKHIBOVEQDVFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c15-14(16,17)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-(trifluoromethyl)phenyl]propanenitrile?
2-(3,6-dihydro-2H-1,4-oxazin-5-yl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 296.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 90977263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).