3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

C8H16F3NOS — CID 60733356

IUPAC3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCSCCCNCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-14-6-2-3-12-4-5-13-7-8(9,10)11/h12H,2-7H2,1H3
InChIKeyFCPZONPSXWTTFR-UHFFFAOYSA-N
MW231.28 g/mol
LogP1.91
Rot. Bonds8

About 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine

3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (PubChem CID 60733356) has the molecular formula C8H16F3NOS and a molecular weight of 231.28 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
PubChem CID60733356
Molecular FormulaC8H16F3NOS
Molecular Weight231.28 g/mol
Exact Mass231.09
IUPAC Name3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
SMILESCSCCCNCCOCC(F)(F)F
InChIInChI=1S/C8H16F3NOS/c1-14-6-2-3-12-4-5-13-7-8(9,10)11/h12H,2-7H2,1H3
InChIKeyFCPZONPSXWTTFR-UHFFFAOYSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 51.91
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 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine (CID 60733356) is 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is CSCCCNCCOCC(F)(F)F.
What is the InChIKey of 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
The InChIKey is FCPZONPSXWTTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NOS/c1-14-6-2-3-12-4-5-13-7-8(9,10)11/h12H,2-7H2,1H3.
What are the key properties of 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine?
3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine has a molecular weight of 231.28 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine is sourced from PubChem (CID 60733356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).