2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine

C13H26F3NO2S — CID 163784688

IUPAC2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine
SMILESCSC(NCCOCCOCCCC(C)C)C(F)(F)F
InChIInChI=1S/C13H26F3NO2S/c1-11(2)5-4-7-18-9-10-19-8-6-17-12(20-3)13(14,15)16/h11-12,17H,4-10H2,1-3H3
InChIKeyMRMZYSLDOOIBIM-UHFFFAOYSA-N
MW317.42 g/mol
LogP3.30
Rot. Bonds12

About 2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine

2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine (PubChem CID 163784688) has the molecular formula C13H26F3NO2S and a molecular weight of 317.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine
PubChem CID163784688
Molecular FormulaC13H26F3NO2S
Molecular Weight317.42 g/mol
Exact Mass317.16
IUPAC Name2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine
SMILESCSC(NCCOCCOCCCC(C)C)C(F)(F)F
InChIInChI=1S/C13H26F3NO2S/c1-11(2)5-4-7-18-9-10-19-8-6-17-12(20-3)13(14,15)16/h11-12,17H,4-10H2,1-3H3
InChIKeyMRMZYSLDOOIBIM-UHFFFAOYSA-N
XLogP3.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.42
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine (CID 163784688) is 2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine is CSC(NCCOCCOCCCC(C)C)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine?
The InChIKey is MRMZYSLDOOIBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3NO2S/c1-11(2)5-4-7-18-9-10-19-8-6-17-12(20-3)13(14,15)16/h11-12,17H,4-10H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine?
2,2,2-trifluoro-N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine has a molecular weight of 317.42 g/mol, XLogP of 3.30, 12 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-[2-(4-methylpentoxy)ethoxy]ethyl]-1-methylsulfanylethanamine is sourced from PubChem (CID 163784688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).