N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine

C9H16F3NOS — CID 80722785

IUPACN-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine
SMILESCC1(CNCCOC(F)(F)F)CCCS1
InChIInChI=1S/C9H16F3NOS/c1-8(3-2-6-15-8)7-13-4-5-14-9(10,11)12/h13H,2-7H2,1H3
InChIKeyOUVFHGXKGMOXLJ-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.40
Rot. Bonds5

About N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine

N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine (PubChem CID 80722785) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine
PubChem CID80722785
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC NameN-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine
SMILESCC1(CNCCOC(F)(F)F)CCCS1
InChIInChI=1S/C9H16F3NOS/c1-8(3-2-6-15-8)7-13-4-5-14-9(10,11)12/h13H,2-7H2,1H3
InChIKeyOUVFHGXKGMOXLJ-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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 N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The IUPAC name of N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine (CID 80722785) is N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine.
What is the SMILES notation for N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The canonical SMILES for N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine is CC1(CNCCOC(F)(F)F)CCCS1.
What is the InChIKey of N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine?
The InChIKey is OUVFHGXKGMOXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-8(3-2-6-15-8)7-13-4-5-14-9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine?
N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine has a molecular weight of 243.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylthiolan-2-yl)methyl]-2-(trifluoromethoxy)ethanamine is sourced from PubChem (CID 80722785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).