N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline

C12H16F3NO3S — CID 106723037

IUPACN-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline
SMILESCC(C)S(=O)(=O)CCNc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9(2)20(17,18)8-7-16-10-5-3-4-6-11(10)19-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyLMIHNZIXMLSTGY-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.82
Rot. Bonds6

About N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline

N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline (PubChem CID 106723037) has the molecular formula C12H16F3NO3S and a molecular weight of 311.32 g/mol. Its IUPAC name is N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline
PubChem CID106723037
Molecular FormulaC12H16F3NO3S
Molecular Weight311.32 g/mol
Exact Mass311.08
IUPAC NameN-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline
SMILESCC(C)S(=O)(=O)CCNc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H16F3NO3S/c1-9(2)20(17,18)8-7-16-10-5-3-4-6-11(10)19-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3
InChIKeyLMIHNZIXMLSTGY-UHFFFAOYSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)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-tert-butylsulfonylethyl)-2-(trifluoromethoxy)aniline
CID 106723035
3-methyl-N-[2-(trifluoromethoxy)phenyl]butane-1-sulfonamide
CID 56532305
N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 29300715
2-(chloromethyl)-N-(2-propan-2-ylsulfonylethyl)aniline
CID 106730988
2-(trifluoromethoxy)-N-[2-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 31071215
methyl 2-[2-(trifluoromethoxy)anilino]acetate
CID 28577783
N-(2-methylpropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 31065703
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethoxy)aniline
CID 103409328
propan-2-yl 2-[[2-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 3689825
N-[(2S)-1-aminopropan-2-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 98539299
N-(2-aminopropyl)-2-(trifluoromethoxy)benzenesulfonamide
CID 63731279
1,1,1-trifluoro-3-[2-(trifluoromethoxy)anilino]propan-2-ol
CID 22675955

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline?
The IUPAC name of N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline (CID 106723037) is N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline.
What is the SMILES notation for N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline?
The canonical SMILES for N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline is CC(C)S(=O)(=O)CCNc1ccccc1OC(F)(F)F.
What is the InChIKey of N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline?
The InChIKey is LMIHNZIXMLSTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3S/c1-9(2)20(17,18)8-7-16-10-5-3-4-6-11(10)19-12(13,14)15/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline?
N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline has a molecular weight of 311.32 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylsulfonylethyl)-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 106723037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).