4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

C15H28F3NS — CID 116616684

IUPAC4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCCNC1CCC(C(C)(C)C)CC1CCSC(F)(F)F
InChIInChI=1S/C15H28F3NS/c1-5-19-13-7-6-12(14(2,3)4)10-11(13)8-9-20-15(16,17)18/h11-13,19H,5-10H2,1-4H3
InChIKeyQWZVQBRFXFITOS-UHFFFAOYSA-N
MW311.46 g/mol
LogP5.07
Rot. Bonds5

About 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine

4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (PubChem CID 116616684) has the molecular formula C15H28F3NS and a molecular weight of 311.46 g/mol. Its IUPAC name is 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
PubChem CID116616684
Molecular FormulaC15H28F3NS
Molecular Weight311.46 g/mol
Exact Mass311.19
IUPAC Name4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
SMILESCCNC1CCC(C(C)(C)C)CC1CCSC(F)(F)F
InChIInChI=1S/C15H28F3NS/c1-5-19-13-7-6-12(14(2,3)4)10-11(13)8-9-20-15(16,17)18/h11-13,19H,5-10H2,1-4H3
InChIKeyQWZVQBRFXFITOS-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine (CID 116616684) is 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is CCNC1CCC(C(C)(C)C)CC1CCSC(F)(F)F.
What is the InChIKey of 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
The InChIKey is QWZVQBRFXFITOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3NS/c1-5-19-13-7-6-12(14(2,3)4)10-11(13)8-9-20-15(16,17)18/h11-13,19H,5-10H2,1-4H3.
What are the key properties of 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine?
4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine has a molecular weight of 311.46 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 116616684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).