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

C16H18F3N3O2 — CID 126582738

IUPAC5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc(N)c(NCCOC(F)(F)F)c2)cn(C)c1=O
InChIInChI=1S/C16H18F3N3O2/c1-10-7-12(9-22(2)15(10)23)11-3-4-13(20)14(8-11)21-5-6-24-16(17,18)19/h3-4,7-9,21H,5-6,20H2,1-2H3
InChIKeyVHJMPHDWNNQOKM-UHFFFAOYSA-N
MW341.33 g/mol
LogP2.89
Rot. Bonds5

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

5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one (PubChem CID 126582738) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one
PubChem CID126582738
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc(N)c(NCCOC(F)(F)F)c2)cn(C)c1=O
InChIInChI=1S/C16H18F3N3O2/c1-10-7-12(9-22(2)15(10)23)11-3-4-13(20)14(8-11)21-5-6-24-16(17,18)19/h3-4,7-9,21H,5-6,20H2,1-2H3
InChIKeyVHJMPHDWNNQOKM-UHFFFAOYSA-N
XLogP2.89
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.89
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-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one (CID 126582738) is 5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2ccc(N)c(NCCOC(F)(F)F)c2)cn(C)c1=O.
What is the InChIKey of 5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is VHJMPHDWNNQOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-10-7-12(9-22(2)15(10)23)11-3-4-13(20)14(8-11)21-5-6-24-16(17,18)19/h3-4,7-9,21H,5-6,20H2,1-2H3.
What are the key properties of 5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one?
5-[4-amino-3-[2-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 341.33 g/mol, XLogP of 2.89, 5 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-(trifluoromethoxy)ethylamino]phenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 126582738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).