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

C10H11F3N2O4S — CID 60925778

IUPACN-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H11F3N2O4S/c1-20(18,19)5-4-14-9-3-2-7(15(16)17)6-8(9)10(11,12)13/h2-3,6,14H,4-5H2,1H3
InChIKeyJVVQIDSWKOANPD-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.07
Rot. Bonds5

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

N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 60925778) has the molecular formula C10H11F3N2O4S and a molecular weight of 312.27 g/mol. Its IUPAC name is N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
PubChem CID60925778
Molecular FormulaC10H11F3N2O4S
Molecular Weight312.27 g/mol
Exact Mass312.04
IUPAC NameN-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C10H11F3N2O4S/c1-20(18,19)5-4-14-9-3-2-7(15(16)17)6-8(9)10(11,12)13/h2-3,6,14H,4-5H2,1H3
InChIKeyJVVQIDSWKOANPD-UHFFFAOYSA-N
XLogP2.07
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
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'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
N-[2-[4-nitro-2-(trifluoromethyl)anilino]ethyl]naphthalene-2-sulfonamide
CID 2917172
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 107413783

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline (CID 60925778) is N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline is CS(=O)(=O)CCNc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is JVVQIDSWKOANPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O4S/c1-20(18,19)5-4-14-9-3-2-7(15(16)17)6-8(9)10(11,12)13/h2-3,6,14H,4-5H2,1H3.
What are the key properties of N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline?
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 312.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 60925778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).