4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine

C11H10F3N3O5 — CID 46229640

IUPAC4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C11H10F3N3O5/c12-11(13,14)7-5-8(16(18)19)10(9(6-7)17(20)21)15-1-3-22-4-2-15/h5-6H,1-4H2
InChIKeyTUHXNBNSYSMOOH-UHFFFAOYSA-N
MW321.21 g/mol
LogP2.36
Rot. Bonds3

About 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine

4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine (PubChem CID 46229640) has the molecular formula C11H10F3N3O5 and a molecular weight of 321.21 g/mol. Its IUPAC name is 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine
PubChem CID46229640
Molecular FormulaC11H10F3N3O5
Molecular Weight321.21 g/mol
Exact Mass321.06
IUPAC Name4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C11H10F3N3O5/c12-11(13,14)7-5-8(16(18)19)10(9(6-7)17(20)21)15-1-3-22-4-2-15/h5-6H,1-4H2
InChIKeyTUHXNBNSYSMOOH-UHFFFAOYSA-N
XLogP2.36
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine 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-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine (CID 46229640) is 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCOCC1.
What is the InChIKey of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine?
The InChIKey is TUHXNBNSYSMOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O5/c12-11(13,14)7-5-8(16(18)19)10(9(6-7)17(20)21)15-1-3-22-4-2-15/h5-6H,1-4H2.
What are the key properties of 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine?
4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 321.21 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dinitro-4-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 46229640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).