N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine

C9H16F3NOS — CID 83196188

IUPACN-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
SMILESCNC1CSCC1CCOCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-13-8-5-15-4-7(8)2-3-14-6-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyVPTGMJAODGXEQO-UHFFFAOYSA-N
MW243.29 g/mol
LogP1.91
Rot. Bonds5

About N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine

N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine (PubChem CID 83196188) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine.

Molecular Properties

Compound NameN-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
PubChem CID83196188
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC NameN-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine
SMILESCNC1CSCC1CCOCC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-13-8-5-15-4-7(8)2-3-14-6-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyVPTGMJAODGXEQO-UHFFFAOYSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine 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 N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The IUPAC name of N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine (CID 83196188) is N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine.
What is the SMILES notation for N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The canonical SMILES for N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine is CNC1CSCC1CCOCC(F)(F)F.
What is the InChIKey of N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
The InChIKey is VPTGMJAODGXEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-13-8-5-15-4-7(8)2-3-14-6-9(10,11)12/h7-8,13H,2-6H2,1H3.
What are the key properties of N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine?
N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine has a molecular weight of 243.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-(2,2,2-trifluoroethoxy)ethyl]thiolan-3-amine is sourced from PubChem (CID 83196188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).