5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane

C19H26F3N3O2 — CID 145256342

IUPAC5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane
SMILESCC.Cc1cc(-c2ccc(N)c(NCCOCC(F)(F)F)c2)cn(C)c1=O
InChIInChI=1S/C17H20F3N3O2.C2H6/c1-11-7-13(9-23(2)16(11)24)12-3-4-14(21)15(8-12)22-5-6-25-10-17(18,19)20;1-2/h3-4,7-9,22H,5-6,10,21H2,1-2H3;1-2H3
InChIKeyVQMTURYHQYKCDF-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.96
Rot. Bonds6

About 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane

5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane (PubChem CID 145256342) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane.

Molecular Properties

Compound Name5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane
PubChem CID145256342
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane
SMILESCC.Cc1cc(-c2ccc(N)c(NCCOCC(F)(F)F)c2)cn(C)c1=O
InChIInChI=1S/C17H20F3N3O2.C2H6/c1-11-7-13(9-23(2)16(11)24)12-3-4-14(21)15(8-12)22-5-6-25-10-17(18,19)20;1-2/h3-4,7-9,22H,5-6,10,21H2,1-2H3;1-2H3
InChIKeyVQMTURYHQYKCDF-UHFFFAOYSA-N
XLogP3.96
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane?
The IUPAC name of 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane (CID 145256342) is 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane.
What is the SMILES notation for 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane?
The canonical SMILES for 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane is CC.Cc1cc(-c2ccc(N)c(NCCOCC(F)(F)F)c2)cn(C)c1=O.
What is the InChIKey of 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane?
The InChIKey is VQMTURYHQYKCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2.C2H6/c1-11-7-13(9-23(2)16(11)24)12-3-4-14(21)15(8-12)22-5-6-25-10-17(18,19)20;1-2/h3-4,7-9,22H,5-6,10,21H2,1-2H3;1-2H3.
What are the key properties of 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane?
5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane has a molecular weight of 385.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-[2-(2,2,2-trifluoroethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one;ethane is sourced from PubChem (CID 145256342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).