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

C13H15F3N2O3 — CID 3911191

IUPAC2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
SMILESCC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)11-4-3-10(13(14,15)16)5-12(11)18(19)20/h3-5,8-9H,6-7H2,1-2H3
InChIKeyBIASKZQAUHXFGJ-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.23
Rot. Bonds2

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

2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine (PubChem CID 3911191) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
PubChem CID3911191
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
SMILESCC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)11-4-3-10(13(14,15)16)5-12(11)18(19)20/h3-5,8-9H,6-7H2,1-2H3
InChIKeyBIASKZQAUHXFGJ-UHFFFAOYSA-N
XLogP3.23
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.23
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'}

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Related Compounds

4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitroaniline
CID 26597523
(3R)-3-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperazine
CID 7225561
2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)benzaldehyde
CID 18455608
5-[2-nitro-4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60915492
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
methyl 3-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]-3-methylbutanoate
CID 122587405
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-nitrophenyl]methanol
CID 28963407
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine (CID 3911191) is 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine is CC1CN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine?
The InChIKey is BIASKZQAUHXFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)11-4-3-10(13(14,15)16)5-12(11)18(19)20/h3-5,8-9H,6-7H2,1-2H3.
What are the key properties of 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine?
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine has a molecular weight of 304.27 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 3911191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).