2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C9H16F3NOS — CID 114467728

IUPAC2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESC=C(C)COCCNCCSC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-8(2)7-14-5-3-13-4-6-15-9(10,11)12/h13H,1,3-7H2,2H3
InChIKeyHOLOGFAIAPPCGR-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.42
Rot. Bonds8

About 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 114467728) has the molecular formula C9H16F3NOS and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID114467728
Molecular FormulaC9H16F3NOS
Molecular Weight243.29 g/mol
Exact Mass243.09
IUPAC Name2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESC=C(C)COCCNCCSC(F)(F)F
InChIInChI=1S/C9H16F3NOS/c1-8(2)7-14-5-3-13-4-6-15-9(10,11)12/h13H,1,3-7H2,2H3
InChIKeyHOLOGFAIAPPCGR-UHFFFAOYSA-N
XLogP2.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 114467728) is 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is C=C(C)COCCNCCSC(F)(F)F.
What is the InChIKey of 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is HOLOGFAIAPPCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NOS/c1-8(2)7-14-5-3-13-4-6-15-9(10,11)12/h13H,1,3-7H2,2H3.
What are the key properties of 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 243.29 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 114467728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).