N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline

C12H16F3NO2S2 — CID 115663481

IUPACN-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
SMILESCSC(C)(C)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S2/c1-11(2,19-3)8-16-9-4-6-10(7-5-9)20(17,18)12(13,14)15/h4-7,16H,8H2,1-3H3
InChIKeyLQCUYTGNENWYPH-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.53
Rot. Bonds5

About N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline

N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 115663481) has the molecular formula C12H16F3NO2S2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID115663481
Molecular FormulaC12H16F3NO2S2
Molecular Weight327.39 g/mol
Exact Mass327.06
IUPAC NameN-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline
SMILESCSC(C)(C)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO2S2/c1-11(2,19-3)8-16-9-4-6-10(7-5-9)20(17,18)12(13,14)15/h4-7,16H,8H2,1-3H3
InChIKeyLQCUYTGNENWYPH-UHFFFAOYSA-N
XLogP3.53
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)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

2-methyl-1-[4-(trifluoromethylsulfonyl)anilino]butan-2-ol
CID 62662886
2-ethyl-1-N-[4-(trifluoromethylsulfonyl)phenyl]butane-1,2-diamine
CID 115306206
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
methyl 2-[4-(trifluoromethylsulfonyl)anilino]acetate
CID 43427641
4-ethylsulfonyl-N-(2,2,2-trifluoroethyl)aniline
CID 43453365
3-[4-(trifluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66175657
N-(2-cyclopropylpropyl)-4-(trifluoromethylsulfonyl)aniline
CID 115591442
N-[2-(2-methylprop-2-enoxy)ethyl]-4-(trifluoromethylsulfonyl)aniline
CID 115698632
N-(2-cyclopentylethyl)-4-(trifluoromethylsulfonyl)aniline
CID 63536611
3-methyl-2-[4-(trifluoromethylsulfonyl)anilino]butan-1-ol
CID 79247376
1,3-bis[4-(trifluoromethylsulfonyl)phenyl]urea
CID 19433219
5-[4-(trifluoromethylsulfonyl)anilino]pentanenitrile
CID 133299884

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline (CID 115663481) is N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline is CSC(C)(C)CNc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is LQCUYTGNENWYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO2S2/c1-11(2,19-3)8-16-9-4-6-10(7-5-9)20(17,18)12(13,14)15/h4-7,16H,8H2,1-3H3.
What are the key properties of N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline?
N-(2-methyl-2-methylsulfanylpropyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 327.39 g/mol, XLogP of 3.53, 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-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 115663481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).