N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine

C15H28F3NS — CID 116628199

IUPACN-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine
SMILESCCCC1CCC(CNCC)C(CCSC(F)(F)F)C1
InChIInChI=1S/C15H28F3NS/c1-3-5-12-6-7-14(11-19-4-2)13(10-12)8-9-20-15(16,17)18/h12-14,19H,3-11H2,1-2H3
InChIKeyVXEUTCKYZULVMX-UHFFFAOYSA-N
MW311.46 g/mol
LogP5.07
Rot. Bonds8

About N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine

N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine (PubChem CID 116628199) has the molecular formula C15H28F3NS and a molecular weight of 311.46 g/mol. Its IUPAC name is N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine
PubChem CID116628199
Molecular FormulaC15H28F3NS
Molecular Weight311.46 g/mol
Exact Mass311.19
IUPAC NameN-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine
SMILESCCCC1CCC(CNCC)C(CCSC(F)(F)F)C1
InChIInChI=1S/C15H28F3NS/c1-3-5-12-6-7-14(11-19-4-2)13(10-12)8-9-20-15(16,17)18/h12-14,19H,3-11H2,1-2H3
InChIKeyVXEUTCKYZULVMX-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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 N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine (CID 116628199) is N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine is CCCC1CCC(CNCC)C(CCSC(F)(F)F)C1.
What is the InChIKey of N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine?
The InChIKey is VXEUTCKYZULVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3NS/c1-3-5-12-6-7-14(11-19-4-2)13(10-12)8-9-20-15(16,17)18/h12-14,19H,3-11H2,1-2H3.
What are the key properties of N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine?
N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine has a molecular weight of 311.46 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine is sourced from PubChem (CID 116628199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).