4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine

C17H15F3N2O4 — CID 2799517

IUPAC4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(N2CCOCC2)c1
InChIInChI=1S/C17H15F3N2O4/c18-17(19,20)12-4-5-16(15(10-12)22(23)24)26-14-3-1-2-13(11-14)21-6-8-25-9-7-21/h1-5,10-11H,6-9H2
InChIKeyHEIVSNYVNULOSZ-UHFFFAOYSA-N
MW368.31 g/mol
LogP4.24
Rot. Bonds4

About 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine

4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine (PubChem CID 2799517) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine.

Molecular Properties

Compound Name4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine
PubChem CID2799517
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(N2CCOCC2)c1
InChIInChI=1S/C17H15F3N2O4/c18-17(19,20)12-4-5-16(15(10-12)22(23)24)26-14-3-1-2-13(11-14)21-6-8-25-9-7-21/h1-5,10-11H,6-9H2
InChIKeyHEIVSNYVNULOSZ-UHFFFAOYSA-N
XLogP4.24
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine?
The IUPAC name of 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine (CID 2799517) is 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine.
What is the SMILES notation for 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine?
The canonical SMILES for 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine is O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1cccc(N2CCOCC2)c1.
What is the InChIKey of 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine?
The InChIKey is HEIVSNYVNULOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c18-17(19,20)12-4-5-16(15(10-12)22(23)24)26-14-3-1-2-13(11-14)21-6-8-25-9-7-21/h1-5,10-11H,6-9H2.
What are the key properties of 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine?
4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine has a molecular weight of 368.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]morpholine is sourced from PubChem (CID 2799517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).