5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine

C15H22F3NS — CID 115324925

IUPAC5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
SMILESCC(C)CCCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NS/c1-12(2)5-3-4-10-19-11-13-6-8-14(9-7-13)20-15(16,17)18/h6-9,12,19H,3-5,10-11H2,1-2H3
InChIKeyZKXRZDADQGIPIQ-UHFFFAOYSA-N
MW305.41 g/mol
LogP5.21
Rot. Bonds8

About 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine

5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine (PubChem CID 115324925) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine.

Molecular Properties

Compound Name5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
PubChem CID115324925
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
SMILESCC(C)CCCCNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NS/c1-12(2)5-3-4-10-19-11-13-6-8-14(9-7-13)20-15(16,17)18/h6-9,12,19H,3-5,10-11H2,1-2H3
InChIKeyZKXRZDADQGIPIQ-UHFFFAOYSA-N
XLogP5.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylbutoxy)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 63476546
5-methyl-N-[(4-methylsulfanylphenyl)methyl]hexan-1-amine
CID 113287353
5-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexan-1-amine
CID 115325146
3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 115757686
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
CID 55090515

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine?
The IUPAC name of 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine (CID 115324925) is 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine.
What is the SMILES notation for 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine?
The canonical SMILES for 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine is CC(C)CCCCNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine?
The InChIKey is ZKXRZDADQGIPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-12(2)5-3-4-10-19-11-13-6-8-14(9-7-13)20-15(16,17)18/h6-9,12,19H,3-5,10-11H2,1-2H3.
What are the key properties of 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine?
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine has a molecular weight of 305.41 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine is sourced from PubChem (CID 115324925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).