2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

C12H16F3NOS — CID 116615483

IUPAC2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCc1cccc(OCCNCCSC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-10-3-2-4-11(9-10)17-7-5-16-6-8-18-12(13,14)15/h2-4,9,16H,5-8H2,1H3
InChIKeyISKJRQMMKADGOG-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.22
Rot. Bonds7

About 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine

2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (PubChem CID 116615483) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.

Molecular Properties

Compound Name2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
PubChem CID116615483
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
SMILESCc1cccc(OCCNCCSC(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-10-3-2-4-11(9-10)17-7-5-16-6-8-18-12(13,14)15/h2-4,9,16H,5-8H2,1H3
InChIKeyISKJRQMMKADGOG-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.22
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 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The IUPAC name of 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine (CID 116615483) is 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine.
What is the SMILES notation for 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The canonical SMILES for 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is Cc1cccc(OCCNCCSC(F)(F)F)c1.
What is the InChIKey of 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
The InChIKey is ISKJRQMMKADGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-10-3-2-4-11(9-10)17-7-5-16-6-8-18-12(13,14)15/h2-4,9,16H,5-8H2,1H3.
What are the key properties of 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine?
2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine has a molecular weight of 279.33 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine is sourced from PubChem (CID 116615483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).