N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide

C14H25F3N2O2S — CID 126821350

IUPACN-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)SCC(=O)NCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C14H25F3N2O2S/c1-13(2,3)22-10-11(20)18-8-6-4-5-7-9-19-12(21)14(15,16)17/h4-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyNEVXKVMKZCRTOL-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.87
Rot. Bonds9

About N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide

N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide (PubChem CID 126821350) has the molecular formula C14H25F3N2O2S and a molecular weight of 342.43 g/mol. Its IUPAC name is N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide
PubChem CID126821350
Molecular FormulaC14H25F3N2O2S
Molecular Weight342.43 g/mol
Exact Mass342.16
IUPAC NameN-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)SCC(=O)NCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C14H25F3N2O2S/c1-13(2,3)22-10-11(20)18-8-6-4-5-7-9-19-12(21)14(15,16)17/h4-10H2,1-3H3,(H,18,20)(H,19,21)
InChIKeyNEVXKVMKZCRTOL-UHFFFAOYSA-N
XLogP2.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide (CID 126821350) is N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide is CC(C)(C)SCC(=O)NCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide?
The InChIKey is NEVXKVMKZCRTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N2O2S/c1-13(2,3)22-10-11(20)18-8-6-4-5-7-9-19-12(21)14(15,16)17/h4-10H2,1-3H3,(H,18,20)(H,19,21).
What are the key properties of N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide?
N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide has a molecular weight of 342.43 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2-tert-butylsulfanylacetyl)amino]hexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 126821350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).