N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H16F3NOS — CID 106427168

IUPACN-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC1CCC(CNCCSC(F)(F)F)O1
InChIInChI=1S/C9H16F3NOS/c1-7-2-3-8(14-7)6-13-4-5-15-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyFBPDOFBSMMNQBH-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.40
Rot. Bonds5

About N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 106427168) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID106427168
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC NameN-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCC1CCC(CNCCSC(F)(F)F)O1
InChIInChI=1S/C9H16F3NOS/c1-7-2-3-8(14-7)6-13-4-5-15-9(10,11)12/h7-8,13H,2-6H2,1H3
InChIKeyFBPDOFBSMMNQBH-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-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 106427168) is N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is CC1CCC(CNCCSC(F)(F)F)O1.
What is the InChIKey of N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is FBPDOFBSMMNQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-7-2-3-8(14-7)6-13-4-5-15-9(10,11)12/h7-8,13H,2-6H2,1H3.
What are the key properties of N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)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-[(5-methyloxolan-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 106427168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).