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

C13H15F3N2O5S — CID 36722781

IUPAC(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
SMILESCC[C@@H]1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H15F3N2O5S/c1-2-9-8-17(5-6-23-9)11-4-3-10(7-12(11)18(19)20)24(21,22)13(14,15)16/h3-4,7,9H,2,5-6,8H2,1H3/t9-/m1/s1
InChIKeyNLJREYZGDKFHRI-SECBINFHSA-N
MW368.33 g/mol
LogP2.50
Rot. Bonds4

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

(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine (PubChem CID 36722781) has the molecular formula C13H15F3N2O5S and a molecular weight of 368.33 g/mol. Its IUPAC name is (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine.

Molecular Properties

Compound Name(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
PubChem CID36722781
Molecular FormulaC13H15F3N2O5S
Molecular Weight368.33 g/mol
Exact Mass368.07
IUPAC Name(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
SMILESCC[C@@H]1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C13H15F3N2O5S/c1-2-9-8-17(5-6-23-9)11-4-3-10(7-12(11)18(19)20)24(21,22)13(14,15)16/h3-4,7,9H,2,5-6,8H2,1H3/t9-/m1/s1
InChIKeyNLJREYZGDKFHRI-SECBINFHSA-N
XLogP2.50
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 52.50
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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Related Compounds

4-methyl-6-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364448
(2S)-2-ethyl-4-[4-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]morpholine
CID 25415131
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrobenzoic acid
CID 81204138
N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 133381236
1-[4-[2-(hydroxymethyl)morpholin-4-yl]-3-nitrophenyl]ethanone
CID 79839438
[4-(2-nitrophenyl)morpholin-2-yl]methanol
CID 79839619
1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone
CID 98768511
4-(2-methylpyrrolidin-1-yl)-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 133396059
2-ethyl-4-(3-fluoro-4-nitrophenyl)sulfonylmorpholine
CID 82846633
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine?
The IUPAC name of (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine (CID 36722781) is (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine.
What is the SMILES notation for (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine?
The canonical SMILES for (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine is CC[C@@H]1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine?
The InChIKey is NLJREYZGDKFHRI-SECBINFHSA-N. The full InChI is InChI=1S/C13H15F3N2O5S/c1-2-9-8-17(5-6-23-9)11-4-3-10(7-12(11)18(19)20)24(21,22)13(14,15)16/h3-4,7,9H,2,5-6,8H2,1H3/t9-/m1/s1.
What are the key properties of (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine?
(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine has a molecular weight of 368.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine is sourced from PubChem (CID 36722781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).