2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide

C12H21F3N2OS — CID 104844357

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
SMILESNCC1(CC(=O)NCCSC(F)(F)F)CCCCC1
InChIInChI=1S/C12H21F3N2OS/c13-12(14,15)19-7-6-17-10(18)8-11(9-16)4-2-1-3-5-11/h1-9,16H2,(H,17,18)
InChIKeyAJAGTEDDKHDVFX-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.65
Rot. Bonds6

About 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide (PubChem CID 104844357) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
PubChem CID104844357
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide
SMILESNCC1(CC(=O)NCCSC(F)(F)F)CCCCC1
InChIInChI=1S/C12H21F3N2OS/c13-12(14,15)19-7-6-17-10(18)8-11(9-16)4-2-1-3-5-11/h1-9,16H2,(H,17,18)
InChIKeyAJAGTEDDKHDVFX-UHFFFAOYSA-N
XLogP2.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide 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 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide (CID 104844357) is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide is NCC1(CC(=O)NCCSC(F)(F)F)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide?
The InChIKey is AJAGTEDDKHDVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c13-12(14,15)19-7-6-17-10(18)8-11(9-16)4-2-1-3-5-11/h1-9,16H2,(H,17,18).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide has a molecular weight of 298.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(trifluoromethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 104844357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).