(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine

C13H15F3N2O3 — CID 133328197

IUPAC(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C[C@H](C)O1
InChIInChI=1S/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)10-3-4-12(18(19)20)11(5-10)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3/t8-,9+
InChIKeyXCRRUZSLUMMILY-DTORHVGOSA-N
MW304.27 g/mol
LogP3.23
Rot. Bonds2

About (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine

(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine (PubChem CID 133328197) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine.

Molecular Properties

Compound Name(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
PubChem CID133328197
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
SMILESC[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C[C@H](C)O1
InChIInChI=1S/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)10-3-4-12(18(19)20)11(5-10)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3/t8-,9+
InChIKeyXCRRUZSLUMMILY-DTORHVGOSA-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

5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
CID 112808868
2,6-dimethyl-4-[2-nitro-4-(trifluoromethyl)phenyl]morpholine
CID 3911191
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
(2R,5S)-3-[4-nitro-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxylic acid
CID 126600567
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
CID 133341033
3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
2-methoxy-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.3]heptane
CID 122430718
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
(2R)-4-[4-fluoro-3-nitro-5-(trifluoromethyl)phenyl]-2-methylmorpholine
CID 162358210

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine?
The IUPAC name of (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine (CID 133328197) is (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine.
What is the SMILES notation for (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine?
The canonical SMILES for (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine is C[C@@H]1CN(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine?
The InChIKey is XCRRUZSLUMMILY-DTORHVGOSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-8-6-17(7-9(2)21-8)10-3-4-12(18(19)20)11(5-10)13(14,15)16/h3-5,8-9H,6-7H2,1-2H3/t8-,9+.
What are the key properties of (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine?
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(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 (2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine is sourced from PubChem (CID 133328197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).