N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline

C15H20F3NS — CID 64762204

IUPACN-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline
SMILESCC1CCCC(Nc2ccccc2SC(F)(F)F)C1C
InChIInChI=1S/C15H20F3NS/c1-10-6-5-8-12(11(10)2)19-13-7-3-4-9-14(13)20-15(16,17)18/h3-4,7,9-12,19H,5-6,8H2,1-2H3
InChIKeyUOMHKGBBQKPLOS-UHFFFAOYSA-N
MW303.39 g/mol
LogP5.54
Rot. Bonds3

About N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline

N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline (PubChem CID 64762204) has the molecular formula C15H20F3NS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline
PubChem CID64762204
Molecular FormulaC15H20F3NS
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline
SMILESCC1CCCC(Nc2ccccc2SC(F)(F)F)C1C
InChIInChI=1S/C15H20F3NS/c1-10-6-5-8-12(11(10)2)19-13-7-3-4-9-14(13)20-15(16,17)18/h3-4,7,9-12,19H,5-6,8H2,1-2H3
InChIKeyUOMHKGBBQKPLOS-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.39
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline (CID 64762204) is N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline is CC1CCCC(Nc2ccccc2SC(F)(F)F)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is UOMHKGBBQKPLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS/c1-10-6-5-8-12(11(10)2)19-13-7-3-4-9-14(13)20-15(16,17)18/h3-4,7,9-12,19H,5-6,8H2,1-2H3.
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline?
N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 303.39 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 64762204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).