N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide

C12H13F3N4O5S — CID 23228475

IUPACN-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide
SMILESO=[N+]([O-])c1ccc(N/C(=N/S(=O)(=O)C(F)(F)F)N2CCOCC2)cc1
InChIInChI=1S/C12H13F3N4O5S/c13-12(14,15)25(22,23)17-11(18-5-7-24-8-6-18)16-9-1-3-10(4-2-9)19(20)21/h1-4H,5-8H2,(H,16,17)
InChIKeyBYDUFVCQRRHXGK-UHFFFAOYSA-N
MW382.32 g/mol
LogP1.54
Rot. Bonds3

About N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide

N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide (PubChem CID 23228475) has the molecular formula C12H13F3N4O5S and a molecular weight of 382.32 g/mol. Its IUPAC name is N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide
PubChem CID23228475
Molecular FormulaC12H13F3N4O5S
Molecular Weight382.32 g/mol
Exact Mass382.06
IUPAC NameN-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide
SMILESO=[N+]([O-])c1ccc(N/C(=N/S(=O)(=O)C(F)(F)F)N2CCOCC2)cc1
InChIInChI=1S/C12H13F3N4O5S/c13-12(14,15)25(22,23)17-11(18-5-7-24-8-6-18)16-9-1-3-10(4-2-9)19(20)21/h1-4H,5-8H2,(H,16,17)
InChIKeyBYDUFVCQRRHXGK-UHFFFAOYSA-N
XLogP1.54
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide
CID 177488704
N'-benzyl-N-(4-nitrophenyl)morpholine-4-carboximidamide
CID 132838246
N-(4-cyanophenyl)-N'-(4-nitrophenyl)morpholine-4-carboximidamide
CID 135556242
4-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 4282639
2-methyl-5-morpholin-4-ylsulfonyl-N-(4-nitrophenyl)benzamide
CID 9395287
1-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42701145
2-[methyl-[2-(4-nitroanilino)-2-oxoethyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354340
2-morpholin-4-ylethyl N-(4-nitrophenyl)carbamate
CID 177431935
(E)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108163
N-(4-morpholin-4-ylsulfonylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 1108162
2,2,2-trifluoro-N-(4-nitrophenyl)acetamide
CID 616367
2-(2-morpholin-4-ylethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134086224

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide?
The IUPAC name of N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide (CID 23228475) is N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide.
What is the SMILES notation for N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide?
The canonical SMILES for N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide is O=[N+]([O-])c1ccc(N/C(=N/S(=O)(=O)C(F)(F)F)N2CCOCC2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide?
The InChIKey is BYDUFVCQRRHXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O5S/c13-12(14,15)25(22,23)17-11(18-5-7-24-8-6-18)16-9-1-3-10(4-2-9)19(20)21/h1-4H,5-8H2,(H,16,17).
What are the key properties of N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide?
N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide has a molecular weight of 382.32 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-N'-(trifluoromethylsulfonyl)morpholine-4-carboximidamide is sourced from PubChem (CID 23228475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).