5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

C13H17F3N2O2 — CID 81107454

IUPAC5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCCC2NCCOCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-17-10-2-1-3-11-9(10)4-5-12(19)18-11/h4-5,10,17H,1-3,6-8H2,(H,18,19)
InChIKeyHTLCHPPQAOTKST-UHFFFAOYSA-N
MW290.29 g/mol
LogP1.92
Rot. Bonds5

About 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one

5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (PubChem CID 81107454) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
PubChem CID81107454
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one
SMILESO=c1ccc2c([nH]1)CCCC2NCCOCC(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-17-10-2-1-3-11-9(10)4-5-12(19)18-11/h4-5,10,17H,1-3,6-8H2,(H,18,19)
InChIKeyHTLCHPPQAOTKST-UHFFFAOYSA-N
XLogP1.92
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The IUPAC name of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one (CID 81107454) is 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The canonical SMILES for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one is O=c1ccc2c([nH]1)CCCC2NCCOCC(F)(F)F.
What is the InChIKey of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
The InChIKey is HTLCHPPQAOTKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)8-20-7-6-17-10-2-1-3-11-9(10)4-5-12(19)18-11/h4-5,10,17H,1-3,6-8H2,(H,18,19).
What are the key properties of 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one?
5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one has a molecular weight of 290.29 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2,2-trifluoroethoxy)ethylamino]-5,6,7,8-tetrahydro-1H-quinolin-2-one is sourced from PubChem (CID 81107454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).