3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine

C14H24F3NOS — CID 106426821

IUPAC3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine
SMILESCCOC1CC(NCCSC(F)(F)F)C12CCCCC2
InChIInChI=1S/C14H24F3NOS/c1-2-19-12-10-11(13(12)6-4-3-5-7-13)18-8-9-20-14(15,16)17/h11-12,18H,2-10H2,1H3
InChIKeyVJVCKNKXRFWZBF-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.96
Rot. Bonds6

About 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine

3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine (PubChem CID 106426821) has the molecular formula C14H24F3NOS and a molecular weight of 311.41 g/mol. Its IUPAC name is 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine.

Molecular Properties

Compound Name3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine
PubChem CID106426821
Molecular FormulaC14H24F3NOS
Molecular Weight311.41 g/mol
Exact Mass311.15
IUPAC Name3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine
SMILESCCOC1CC(NCCSC(F)(F)F)C12CCCCC2
InChIInChI=1S/C14H24F3NOS/c1-2-19-12-10-11(13(12)6-4-3-5-7-13)18-8-9-20-14(15,16)17/h11-12,18H,2-10H2,1H3
InChIKeyVJVCKNKXRFWZBF-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
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 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine?
The IUPAC name of 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine (CID 106426821) is 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine.
What is the SMILES notation for 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine?
The canonical SMILES for 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine is CCOC1CC(NCCSC(F)(F)F)C12CCCCC2.
What is the InChIKey of 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine?
The InChIKey is VJVCKNKXRFWZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NOS/c1-2-19-12-10-11(13(12)6-4-3-5-7-13)18-8-9-20-14(15,16)17/h11-12,18H,2-10H2,1H3.
What are the key properties of 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine?
3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine has a molecular weight of 311.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[2-(trifluoromethylsulfanyl)ethyl]spiro[3.5]nonan-1-amine is sourced from PubChem (CID 106426821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).