N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline

C12H15F3N2O2S — CID 115671799

IUPACN-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCSC(C)(C)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2S/c1-11(2,20-3)7-16-8-4-5-10(17(18)19)9(6-8)12(13,14)15/h4-6,16H,7H2,1-3H3
InChIKeyOYOXONPJHGTOHJ-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.17
Rot. Bonds5

About N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline

N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline (PubChem CID 115671799) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
PubChem CID115671799
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC NameN-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
SMILESCSC(C)(C)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2S/c1-11(2,20-3)7-16-8-4-5-10(17(18)19)9(6-8)12(13,14)15/h4-6,16H,7H2,1-3H3
InChIKeyOYOXONPJHGTOHJ-UHFFFAOYSA-N
XLogP4.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.17
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'}

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Related Compounds

2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
(2S)-2-hydroxy-2-[[4-nitro-3-(trifluoromethyl)anilino]methyl]butanoic acid
CID 126600468
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-(3-methoxypropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 43386208
2-(furan-2-yl)-1-[4-nitro-3-(trifluoromethyl)anilino]propan-2-ol
CID 133340994
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
N-(3-methylsulfonylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 61038223
1-[4-nitro-3-(trifluoromethyl)anilino]-2-thiophen-2-ylpropan-2-ol
CID 133340676
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline (CID 115671799) is N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline is CSC(C)(C)CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is OYOXONPJHGTOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c1-11(2,20-3)7-16-8-4-5-10(17(18)19)9(6-8)12(13,14)15/h4-6,16H,7H2,1-3H3.
What are the key properties of N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline?
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 308.33 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 115671799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).