1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine

C15H28F3NS — CID 116617734

IUPAC1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine
SMILESCNCC1(CCSC(F)(F)F)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H28F3NS/c1-13(2,3)12-5-7-14(8-6-12,11-19-4)9-10-20-15(16,17)18/h12,19H,5-11H2,1-4H3
InChIKeyUDFUTTAPHXEGCQ-UHFFFAOYSA-N
MW311.46 g/mol
LogP5.07
Rot. Bonds5

About 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine

1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine (PubChem CID 116617734) has the molecular formula C15H28F3NS and a molecular weight of 311.46 g/mol. Its IUPAC name is 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine
PubChem CID116617734
Molecular FormulaC15H28F3NS
Molecular Weight311.46 g/mol
Exact Mass311.19
IUPAC Name1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine
SMILESCNCC1(CCSC(F)(F)F)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H28F3NS/c1-13(2,3)12-5-7-14(8-6-12,11-19-4)9-10-20-15(16,17)18/h12,19H,5-11H2,1-4H3
InChIKeyUDFUTTAPHXEGCQ-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 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine (CID 116617734) is 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine is CNCC1(CCSC(F)(F)F)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine?
The InChIKey is UDFUTTAPHXEGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3NS/c1-13(2,3)12-5-7-14(8-6-12,11-19-4)9-10-20-15(16,17)18/h12,19H,5-11H2,1-4H3.
What are the key properties of 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine?
1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine 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 1-[4-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 116617734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).