1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone

C12H14F3N3O — CID 155690571

IUPAC1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone
SMILESC/C=C(C(=N\C)\C(F)(F)F)/c1cnc(C(C)=O)n1C
InChIInChI=1S/C12H14F3N3O/c1-5-8(10(16-3)12(13,14)15)9-6-17-11(7(2)19)18(9)4/h5-6H,1-4H3/b8-5-,16-10-
InChIKeySJMODUZTKQGOHB-MUOKUHRESA-N
MW273.26 g/mol
LogP2.66
Rot. Bonds3

About 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone

1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone (PubChem CID 155690571) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone
PubChem CID155690571
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone
SMILESC/C=C(C(=N\C)\C(F)(F)F)/c1cnc(C(C)=O)n1C
InChIInChI=1S/C12H14F3N3O/c1-5-8(10(16-3)12(13,14)15)9-6-17-11(7(2)19)18(9)4/h5-6H,1-4H3/b8-5-,16-10-
InChIKeySJMODUZTKQGOHB-MUOKUHRESA-N
XLogP2.66
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone?
The IUPAC name of 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone (CID 155690571) is 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone.
What is the SMILES notation for 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone?
The canonical SMILES for 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone is C/C=C(C(=N\C)\C(F)(F)F)/c1cnc(C(C)=O)n1C.
What is the InChIKey of 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone?
The InChIKey is SJMODUZTKQGOHB-MUOKUHRESA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-5-8(10(16-3)12(13,14)15)9-6-17-11(7(2)19)18(9)4/h5-6H,1-4H3/b8-5-,16-10-.
What are the key properties of 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone?
1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone has a molecular weight of 273.26 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-5-[(Z)-5,5,5-trifluoro-4-methyliminopent-2-en-3-yl]imidazol-2-yl]ethanone is sourced from PubChem (CID 155690571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).