4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine

C13H17FN2O3 — CID 80751861

IUPAC4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
SMILESCC1CN(c2cc(F)cc([N+](=O)[O-])c2)CC(C)(C)O1
InChIInChI=1S/C13H17FN2O3/c1-9-7-15(8-13(2,3)19-9)11-4-10(14)5-12(6-11)16(17)18/h4-6,9H,7-8H2,1-3H3
InChIKeyWUMVSOSRTQCITG-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.74
Rot. Bonds2

About 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine

4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine (PubChem CID 80751861) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine.

Molecular Properties

Compound Name4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
PubChem CID80751861
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine
SMILESCC1CN(c2cc(F)cc([N+](=O)[O-])c2)CC(C)(C)O1
InChIInChI=1S/C13H17FN2O3/c1-9-7-15(8-13(2,3)19-9)11-4-10(14)5-12(6-11)16(17)18/h4-6,9H,7-8H2,1-3H3
InChIKeyWUMVSOSRTQCITG-UHFFFAOYSA-N
XLogP2.74
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine 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-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine?
The IUPAC name of 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine (CID 80751861) is 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine.
What is the SMILES notation for 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine?
The canonical SMILES for 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine is CC1CN(c2cc(F)cc([N+](=O)[O-])c2)CC(C)(C)O1.
What is the InChIKey of 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine?
The InChIKey is WUMVSOSRTQCITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9-7-15(8-13(2,3)19-9)11-4-10(14)5-12(6-11)16(17)18/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine?
4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine has a molecular weight of 268.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-5-nitrophenyl)-2,2,6-trimethylmorpholine is sourced from PubChem (CID 80751861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).