1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C15H24F3NS — CID 116615256

IUPAC1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24F3NS/c1-10(19-2-3-20-15(16,17)18)14-7-11-4-12(8-14)6-13(5-11)9-14/h10-13,19H,2-9H2,1H3
InChIKeyGGAVISLKYSSLCX-UHFFFAOYSA-N
MW307.43 g/mol
LogP4.43
Rot. Bonds5

About 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 116615256) has the molecular formula C15H24F3NS and a molecular weight of 307.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID116615256
Molecular FormulaC15H24F3NS
Molecular Weight307.43 g/mol
Exact Mass307.16
IUPAC Name1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCC(NCCSC(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24F3NS/c1-10(19-2-3-20-15(16,17)18)14-7-11-4-12(8-14)6-13(5-11)9-14/h10-13,19H,2-9H2,1H3
InChIKeyGGAVISLKYSSLCX-UHFFFAOYSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 116615256) is 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is CC(NCCSC(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is GGAVISLKYSSLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NS/c1-10(19-2-3-20-15(16,17)18)14-7-11-4-12(8-14)6-13(5-11)9-14/h10-13,19H,2-9H2,1H3.
What are the key properties of 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 307.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 116615256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).