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

C15H20F3NS — CID 79829200

IUPACN-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline
SMILESCC1(C)CCCCC1Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C15H20F3NS/c1-14(2)10-6-5-9-13(14)19-11-7-3-4-8-12(11)20-15(16,17)18/h3-4,7-8,13,19H,5-6,9-10H2,1-2H3
InChIKeyYGRNCNTUPNTNOK-UHFFFAOYSA-N
MW303.39 g/mol
LogP5.68
Rot. Bonds3

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

N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline (PubChem CID 79829200) has the molecular formula C15H20F3NS and a molecular weight of 303.39 g/mol. Its IUPAC name is N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline
PubChem CID79829200
Molecular FormulaC15H20F3NS
Molecular Weight303.39 g/mol
Exact Mass303.13
IUPAC NameN-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline
SMILESCC1(C)CCCCC1Nc1ccccc1SC(F)(F)F
InChIInChI=1S/C15H20F3NS/c1-14(2)10-6-5-9-13(14)19-11-7-3-4-8-12(11)20-15(16,17)18/h3-4,7-8,13,19H,5-6,9-10H2,1-2H3
InChIKeyYGRNCNTUPNTNOK-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline (CID 79829200) is N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline is CC1(C)CCCCC1Nc1ccccc1SC(F)(F)F.
What is the InChIKey of N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is YGRNCNTUPNTNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NS/c1-14(2)10-6-5-9-13(14)19-11-7-3-4-8-12(11)20-15(16,17)18/h3-4,7-8,13,19H,5-6,9-10H2,1-2H3.
What are the key properties of N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline?
N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 303.39 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylcyclohexyl)-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 79829200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).