4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile

C13H13FN2O3 — CID 177065086

IUPAC4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC(C(O)CF)CC(O)O2)cc1
InChIInChI=1S/C13H13FN2O3/c14-6-11(17)10-5-12(18)19-13(16-10)9-3-1-8(7-15)2-4-9/h1-4,10-12,17-18H,5-6H2
InChIKeyLJHMNUHJMWSNCG-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.74
Rot. Bonds3

About 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile

4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile (PubChem CID 177065086) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile
PubChem CID177065086
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile
SMILESN#Cc1ccc(C2=NC(C(O)CF)CC(O)O2)cc1
InChIInChI=1S/C13H13FN2O3/c14-6-11(17)10-5-12(18)19-13(16-10)9-3-1-8(7-15)2-4-9/h1-4,10-12,17-18H,5-6H2
InChIKeyLJHMNUHJMWSNCG-UHFFFAOYSA-N
XLogP0.74
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile (CID 177065086) is 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile is N#Cc1ccc(C2=NC(C(O)CF)CC(O)O2)cc1.
What is the InChIKey of 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile?
The InChIKey is LJHMNUHJMWSNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-6-11(17)10-5-12(18)19-13(16-10)9-3-1-8(7-15)2-4-9/h1-4,10-12,17-18H,5-6H2.
What are the key properties of 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile?
4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile has a molecular weight of 264.26 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoro-1-hydroxyethyl)-6-hydroxy-5,6-dihydro-4H-1,3-oxazin-2-yl]benzonitrile is sourced from PubChem (CID 177065086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).