3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one

C12H9F4N3O — CID 19365514

IUPAC3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one
SMILESCn1c(C(F)(F)F)cnc(-c2ccc(F)c(N)c2)c1=O
InChIInChI=1S/C12H9F4N3O/c1-19-9(12(14,15)16)5-18-10(11(19)20)6-2-3-7(13)8(17)4-6/h2-5H,17H2,1H3
InChIKeyCQAPYFALTUXJOZ-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.19
Rot. Bonds1

About 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one

3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one (PubChem CID 19365514) has the molecular formula C12H9F4N3O and a molecular weight of 287.22 g/mol. Its IUPAC name is 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one
PubChem CID19365514
Molecular FormulaC12H9F4N3O
Molecular Weight287.22 g/mol
Exact Mass287.07
IUPAC Name3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one
SMILESCn1c(C(F)(F)F)cnc(-c2ccc(F)c(N)c2)c1=O
InChIInChI=1S/C12H9F4N3O/c1-19-9(12(14,15)16)5-18-10(11(19)20)6-2-3-7(13)8(17)4-6/h2-5H,17H2,1H3
InChIKeyCQAPYFALTUXJOZ-UHFFFAOYSA-N
XLogP2.19
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one?
The IUPAC name of 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one (CID 19365514) is 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one.
What is the SMILES notation for 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one?
The canonical SMILES for 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one is Cn1c(C(F)(F)F)cnc(-c2ccc(F)c(N)c2)c1=O.
What is the InChIKey of 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one?
The InChIKey is CQAPYFALTUXJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4N3O/c1-19-9(12(14,15)16)5-18-10(11(19)20)6-2-3-7(13)8(17)4-6/h2-5H,17H2,1H3.
What are the key properties of 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one?
3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one has a molecular weight of 287.22 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-fluorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one is sourced from PubChem (CID 19365514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).