5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one

C13H17F3N2O2 — CID 81104349

IUPAC5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one
SMILESNC1CCCc2c1ccc(=O)n2CCOCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-18-11-3-1-2-10(17)9(11)4-5-12(18)19/h4-5,10H,1-3,6-8,17H2
InChIKeyWIJSLRFQBUXUMF-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.76
Rot. Bonds4

About 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one

5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one (PubChem CID 81104349) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one.

Molecular Properties

Compound Name5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one
PubChem CID81104349
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one
SMILESNC1CCCc2c1ccc(=O)n2CCOCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-18-11-3-1-2-10(17)9(11)4-5-12(18)19/h4-5,10H,1-3,6-8,17H2
InChIKeyWIJSLRFQBUXUMF-UHFFFAOYSA-N
XLogP1.76
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one?
The IUPAC name of 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one (CID 81104349) is 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one.
What is the SMILES notation for 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one?
The canonical SMILES for 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one is NC1CCCc2c1ccc(=O)n2CCOCC(F)(F)F.
What is the InChIKey of 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one?
The InChIKey is WIJSLRFQBUXUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-18-11-3-1-2-10(17)9(11)4-5-12(18)19/h4-5,10H,1-3,6-8,17H2.
What are the key properties of 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one?
5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one has a molecular weight of 290.29 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(2,2,2-trifluoroethoxy)ethyl]-5,6,7,8-tetrahydroquinolin-2-one is sourced from PubChem (CID 81104349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).