morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone

C18H15F3N2O5 — CID 1324868

IUPACmorpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESO=C(c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C18H15F3N2O5/c19-18(20,21)12-5-6-16(14(11-12)23(25)26)28-15-4-2-1-3-13(15)17(24)22-7-9-27-10-8-22/h1-6,11H,7-10H2
InChIKeyFYQFVSIJENOJLY-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.88
Rot. Bonds4

About morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone

morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone (PubChem CID 1324868) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone
PubChem CID1324868
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Namemorpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone
SMILESO=C(c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1
InChIInChI=1S/C18H15F3N2O5/c19-18(20,21)12-5-6-16(14(11-12)23(25)26)28-15-4-2-1-3-13(15)17(24)22-7-9-27-10-8-22/h1-6,11H,7-10H2
InChIKeyFYQFVSIJENOJLY-UHFFFAOYSA-N
XLogP3.88
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.88
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 morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone?
The IUPAC name of morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone (CID 1324868) is morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone is O=C(c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone?
The InChIKey is FYQFVSIJENOJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c19-18(20,21)12-5-6-16(14(11-12)23(25)26)28-15-4-2-1-3-13(15)17(24)22-7-9-27-10-8-22/h1-6,11H,7-10H2.
What are the key properties of morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone?
morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone has a molecular weight of 396.32 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methanone is sourced from PubChem (CID 1324868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).