4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline

C11H14F3NO2S — CID 81117982

IUPAC4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
SMILESCC(C)S(=O)(=O)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-7(2)18(16,17)6-8-3-4-9(15)5-10(8)11(12,13)14/h3-5,7H,6,15H2,1-2H3
InChIKeyFTKGLUMEGOSAQS-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.61
Rot. Bonds3

About 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline

4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 81117982) has the molecular formula C11H14F3NO2S and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
PubChem CID81117982
Molecular FormulaC11H14F3NO2S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline
SMILESCC(C)S(=O)(=O)Cc1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C11H14F3NO2S/c1-7(2)18(16,17)6-8-3-4-9(15)5-10(8)11(12,13)14/h3-5,7H,6,15H2,1-2H3
InChIKeyFTKGLUMEGOSAQS-UHFFFAOYSA-N
XLogP2.61
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal
CID 91884199
4-(fluoromethyl)-3-(trifluoromethyl)aniline
CID 91883575
4-[[2-methylpropyl(propan-2-yl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117760
5-fluoro-2-(propan-2-ylsulfonylmethyl)aniline
CID 64769392
CID 147886806
CID 147886806
4-bromo-3-(trifluoromethyl)aniline;4-ethyl-3-(trifluoromethyl)aniline
CID 158064528
3-fluoro-4-(3-methylbutan-2-ylsulfonylmethyl)aniline
CID 107751556
3-(propan-2-ylsulfonylmethyl)-1-benzothiophen-6-amine
CID 117178065
4-bromo-1-(methylsulfonylmethyl)-2-(trifluoromethyl)benzene
CID 117219409
4-[[ethyl(2-methylpropyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117539
1-methyl-3-(propan-2-ylsulfonylmethyl)indol-6-amine
CID 117178398
4-[[methyl(propyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117342

Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline (CID 81117982) is 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline is CC(C)S(=O)(=O)Cc1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is FTKGLUMEGOSAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2S/c1-7(2)18(16,17)6-8-3-4-9(15)5-10(8)11(12,13)14/h3-5,7H,6,15H2,1-2H3.
What are the key properties of 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline?
4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 281.30 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfonylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).