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

C15H28F3NS — CID 116617714

IUPAC1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine
SMILESCCCCC1CCC(CCSC(F)(F)F)(CNC)CC1
InChIInChI=1S/C15H28F3NS/c1-3-4-5-13-6-8-14(9-7-13,12-19-2)10-11-20-15(16,17)18/h13,19H,3-12H2,1-2H3
InChIKeyFSXZFZKGUJNBJG-UHFFFAOYSA-N
MW311.46 g/mol
LogP5.22
Rot. Bonds8

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

1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine (PubChem CID 116617714) has the molecular formula C15H28F3NS and a molecular weight of 311.46 g/mol. Its IUPAC name is 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine
PubChem CID116617714
Molecular FormulaC15H28F3NS
Molecular Weight311.46 g/mol
Exact Mass311.19
IUPAC Name1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine
SMILESCCCCC1CCC(CCSC(F)(F)F)(CNC)CC1
InChIInChI=1S/C15H28F3NS/c1-3-4-5-13-6-8-14(9-7-13,12-19-2)10-11-20-15(16,17)18/h13,19H,3-12H2,1-2H3
InChIKeyFSXZFZKGUJNBJG-UHFFFAOYSA-N
XLogP5.22
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 ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-difluoro-N-methyl-3-(thian-3-yl)propan-1-amine
CID 105463413
N-[(1-methylcyclohexyl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 105653759
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
4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106427051
4-(2-methylbutan-2-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]cyclohexan-1-amine
CID 106427209
2-(3-methylcyclohexyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113543857
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-1-amine
CID 113544162
N-[[1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]methyl]propan-2-amine
CID 113544163
2-methyl-N-(2-methylpropyl)-2-[2-(trifluoromethylsulfanyl)ethyl]pentan-1-amine
CID 113544168
N,2-diethyl-2-[2-(trifluoromethylsulfanyl)ethyl]hexan-1-amine
CID 113544169

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine?
The IUPAC name of 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine (CID 116617714) is 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine is CCCCC1CCC(CCSC(F)(F)F)(CNC)CC1.
What is the InChIKey of 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine?
The InChIKey is FSXZFZKGUJNBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3NS/c1-3-4-5-13-6-8-14(9-7-13,12-19-2)10-11-20-15(16,17)18/h13,19H,3-12H2,1-2H3.
What are the key properties of 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine?
1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine has a molecular weight of 311.46 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexyl]-N-methylmethanamine is sourced from PubChem (CID 116617714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).