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

Related Compounds

2H-1,3-Oxazine, tetrahydro-2-phenyl-
CID 352488
p-[({1-[(3,4-Difluorophenyl)methyl]-4-piperidyl}methoxy)methyl]benzonitrile
CID 71785045
3-Fluoro-4-(piperidin-3-yloxymethyl)benzonitrile
CID 62327499
1-[[4-[(4-Fluorophenyl)methoxymethyl]phenyl]methyl]piperazine
CID 67327612
[4-(4,4-Dimethyl-1,3-oxazinan-2-yl)phenyl]-fluorotin
CID 142886129
4-[[3-(4-Fluoro-2-methylphenyl)piperidin-4-yl]oxymethyl]benzonitrile
CID 145790134
2-(2-Fluoro-4-methylphenyl)-1,3-oxazolidine
CID 163364134
2-Fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]benzonitrile
CID 163390250
[2-Fluoro-4-[(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanamine
CID 163390553
3-fluoro-4-[[(2E,4Z)-6-(2-methylpiperidin-4-yl)hepta-2,4,6-trien-2-yl]oxymethyl]benzonitrile
CID 169160385
4-[[(1E,3Z)-1-amino-5-[1-(2-methylprop-2-enyl)piperidin-4-yl]hexa-1,3,5-trienoxy]methyl]-3-fluorobenzonitrile
CID 170734713
(1S)-N-methyl-1-phenyl-1-[(2Z,4E,6E)-8,8,8-trifluoro-7-methylocta-2,4,6-trien-4-yl]oxymethanamine;piperidine
CID 177971294

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).