N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine

C16H30F3NS — CID 116617715

IUPACN-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine
SMILESCCCCC1CCC(CCSC(F)(F)F)(CNCC)CC1
InChIInChI=1S/C16H30F3NS/c1-3-5-6-14-7-9-15(10-8-14,13-20-4-2)11-12-21-16(17,18)19/h14,20H,3-13H2,1-2H3
InChIKeyIWVHFNWHIYBLJH-UHFFFAOYSA-N
MW325.48 g/mol
LogP5.61
Rot. Bonds9

About N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine

N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine (PubChem CID 116617715) has the molecular formula C16H30F3NS and a molecular weight of 325.48 g/mol. Its IUPAC name is N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine
PubChem CID116617715
Molecular FormulaC16H30F3NS
Molecular Weight325.48 g/mol
Exact Mass325.21
IUPAC NameN-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine
SMILESCCCCC1CCC(CCSC(F)(F)F)(CNCC)CC1
InChIInChI=1S/C16H30F3NS/c1-3-5-6-14-7-9-15(10-8-14,13-20-4-2)11-12-21-16(17,18)19/h14,20H,3-13H2,1-2H3
InChIKeyIWVHFNWHIYBLJH-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine with MolForge

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Related Compounds

(1S)-1-cyclohexyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891282
(1R)-1-cyclohexyl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891283
N-[(1-methylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 105653759
2,2-difluoro-N-[(1-methylsulfanylcyclohexyl)methyl]ethanamine
CID 105820720
4,4,4-trifluoro-N-[(1-methylsulfanylcyclohexyl)methyl]butan-1-amine
CID 105820889
3,3,3-trifluoro-N-[(1-methylsulfanylcyclohexyl)methyl]propan-1-amine
CID 105820893
N-[(3-methylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 105934151
N-[(4-tert-butylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106426854
2-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106426885
5-methyl-2-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106426987
4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106427051
3-(2-methylpropyl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106427123

Frequently Asked Questions

What is the IUPAC name of N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine?
The IUPAC name of N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine (CID 116617715) is N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine?
The canonical SMILES for N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine is CCCCC1CCC(CCSC(F)(F)F)(CNCC)CC1.
What is the InChIKey of N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine?
The InChIKey is IWVHFNWHIYBLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NS/c1-3-5-6-14-7-9-15(10-8-14,13-20-4-2)11-12-21-16(17,18)19/h14,20H,3-13H2,1-2H3.
What are the key properties of N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine?
N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine has a molecular weight of 325.48 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]ethanamine is sourced from PubChem (CID 116617715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).