1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone

C11H10F3N3O — CID 6425576

IUPAC1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone
SMILESNc1cccc(C2=NCCN2C(=O)C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)10(18)17-5-4-16-9(17)7-2-1-3-8(15)6-7/h1-3,6H,4-5,15H2
InChIKeyZHYVHMDUYLMLEG-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.42
Rot. Bonds1

About 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone

1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone (PubChem CID 6425576) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone
PubChem CID6425576
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone
SMILESNc1cccc(C2=NCCN2C(=O)C(F)(F)F)c1
InChIInChI=1S/C11H10F3N3O/c12-11(13,14)10(18)17-5-4-16-9(17)7-2-1-3-8(15)6-7/h1-3,6H,4-5,15H2
InChIKeyZHYVHMDUYLMLEG-UHFFFAOYSA-N
XLogP1.42
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone (CID 6425576) is 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone is Nc1cccc(C2=NCCN2C(=O)C(F)(F)F)c1.
What is the InChIKey of 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ZHYVHMDUYLMLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c12-11(13,14)10(18)17-5-4-16-9(17)7-2-1-3-8(15)6-7/h1-3,6H,4-5,15H2.
What are the key properties of 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone?
1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 257.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminophenyl)-4,5-dihydroimidazol-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 6425576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).