4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile

C13H15FN2O — CID 138510728

IUPAC4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile
SMILESCCC1CNC(c2ccc(C#N)c(F)c2)OC1
InChIInChI=1S/C13H15FN2O/c1-2-9-7-16-13(17-8-9)10-3-4-11(6-15)12(14)5-10/h3-5,9,13,16H,2,7-8H2,1H3
InChIKeyNBIWWLNUSGLQEU-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.34
Rot. Bonds2

About 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile

4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile (PubChem CID 138510728) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile
PubChem CID138510728
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile
SMILESCCC1CNC(c2ccc(C#N)c(F)c2)OC1
InChIInChI=1S/C13H15FN2O/c1-2-9-7-16-13(17-8-9)10-3-4-11(6-15)12(14)5-10/h3-5,9,13,16H,2,7-8H2,1H3
InChIKeyNBIWWLNUSGLQEU-UHFFFAOYSA-N
XLogP2.34
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile (CID 138510728) is 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile is CCC1CNC(c2ccc(C#N)c(F)c2)OC1.
What is the InChIKey of 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile?
The InChIKey is NBIWWLNUSGLQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-2-9-7-16-13(17-8-9)10-3-4-11(6-15)12(14)5-10/h3-5,9,13,16H,2,7-8H2,1H3.
What are the key properties of 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile?
4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-1,3-oxazinan-2-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 138510728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).