2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide

C10H18F3NO2S2 — CID 147981763

IUPAC2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide
SMILESCCCOCSSC(C)(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2S2/c1-4-5-16-7-17-18-9(2,3)6-14-8(15)10(11,12)13/h4-7H2,1-3H3,(H,14,15)
InChIKeyITJAXCOZSSXNNH-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.21
Rot. Bonds8

About 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide

2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide (PubChem CID 147981763) has the molecular formula C10H18F3NO2S2 and a molecular weight of 305.39 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide
PubChem CID147981763
Molecular FormulaC10H18F3NO2S2
Molecular Weight305.39 g/mol
Exact Mass305.07
IUPAC Name2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide
SMILESCCCOCSSC(C)(C)CNC(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2S2/c1-4-5-16-7-17-18-9(2,3)6-14-8(15)10(11,12)13/h4-7H2,1-3H3,(H,14,15)
InChIKeyITJAXCOZSSXNNH-UHFFFAOYSA-N
XLogP3.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide (CID 147981763) is 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide is CCCOCSSC(C)(C)CNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide?
The InChIKey is ITJAXCOZSSXNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S2/c1-4-5-16-7-17-18-9(2,3)6-14-8(15)10(11,12)13/h4-7H2,1-3H3,(H,14,15).
What are the key properties of 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide?
2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide has a molecular weight of 305.39 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-methyl-2-(propoxymethyldisulfanyl)propyl]acetamide is sourced from PubChem (CID 147981763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).