5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine

C13H16F3NOS — CID 116615123

IUPAC5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESNC1CCCc2c(OCCSC(F)(F)F)cccc21
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)19-8-7-18-12-6-2-3-9-10(12)4-1-5-11(9)17/h2-3,6,11H,1,4-5,7-8,17H2
InChIKeyGHJCJDWRUWERAD-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.65
Rot. Bonds4

About 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine

5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 116615123) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound Name5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID116615123
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESNC1CCCc2c(OCCSC(F)(F)F)cccc21
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)19-8-7-18-12-6-2-3-9-10(12)4-1-5-11(9)17/h2-3,6,11H,1,4-5,7-8,17H2
InChIKeyGHJCJDWRUWERAD-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.65
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 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 116615123) is 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine is NC1CCCc2c(OCCSC(F)(F)F)cccc21.
What is the InChIKey of 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is GHJCJDWRUWERAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c14-13(15,16)19-8-7-18-12-6-2-3-9-10(12)4-1-5-11(9)17/h2-3,6,11H,1,4-5,7-8,17H2.
What are the key properties of 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine?
5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 291.34 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethylsulfanyl)ethoxy]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 116615123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).