4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine

C11H11F3N2O5S — CID 5182906

IUPAC4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C11H11F3N2O5S/c12-11(13,14)22(19,20)8-1-2-9(10(7-8)16(17)18)15-3-5-21-6-4-15/h1-2,7H,3-6H2
InChIKeyHBWXYEGVVKNRDZ-UHFFFAOYSA-N
MW340.28 g/mol
LogP1.72
Rot. Bonds3

About 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine

4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine (PubChem CID 5182906) has the molecular formula C11H11F3N2O5S and a molecular weight of 340.28 g/mol. Its IUPAC name is 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
PubChem CID5182906
Molecular FormulaC11H11F3N2O5S
Molecular Weight340.28 g/mol
Exact Mass340.03
IUPAC Name4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
SMILESO=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C11H11F3N2O5S/c12-11(13,14)22(19,20)8-1-2-9(10(7-8)16(17)18)15-3-5-21-6-4-15/h1-2,7H,3-6H2
InChIKeyHBWXYEGVVKNRDZ-UHFFFAOYSA-N
XLogP1.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 51.72
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine?
The IUPAC name of 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine (CID 5182906) is 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine.
What is the SMILES notation for 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine?
The canonical SMILES for 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine is O=[N+]([O-])c1cc(S(=O)(=O)C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine?
The InChIKey is HBWXYEGVVKNRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O5S/c12-11(13,14)22(19,20)8-1-2-9(10(7-8)16(17)18)15-3-5-21-6-4-15/h1-2,7H,3-6H2.
What are the key properties of 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine?
4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine has a molecular weight of 340.28 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine is sourced from PubChem (CID 5182906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).