N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline

C11H13F3N2O3S — CID 115631429

IUPACN-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCCS(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-2-20(19)6-5-15-10-4-3-8(16(17)18)7-9(10)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyDBZCVWZAOSNGDL-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.79
Rot. Bonds6

About N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline

N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 115631429) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
PubChem CID115631429
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC NameN-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCCS(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O3S/c1-2-20(19)6-5-15-10-4-3-8(16(17)18)7-9(10)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3
InChIKeyDBZCVWZAOSNGDL-UHFFFAOYSA-N
XLogP2.79
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
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'}

Analyze N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-ethylsulfinylethyl)-2,4-dinitroaniline
CID 115626937
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
5-(2-ethylsulfinylethylamino)-2-(trifluoromethyl)benzonitrile
CID 104843765

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline (CID 115631429) is N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline is CCS(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is DBZCVWZAOSNGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-2-20(19)6-5-15-10-4-3-8(16(17)18)7-9(10)11(12,13)14/h3-4,7,15H,2,5-6H2,1H3.
What are the key properties of N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline?
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 310.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 115631429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).