1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone

C15H23F3N2O — CID 70009287

IUPAC1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone
SMILESCCCCCc1nc(C(=O)C(F)(F)F)[nH]c1CCCCC
InChIInChI=1S/C15H23F3N2O/c1-3-5-7-9-11-12(10-8-6-4-2)20-14(19-11)13(21)15(16,17)18/h3-10H2,1-2H3,(H,19,20)
InChIKeyPRZILVQELJGAHC-UHFFFAOYSA-N
MW304.36 g/mol
LogP4.62
Rot. Bonds9

About 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone

1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 70009287) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone
PubChem CID70009287
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone
SMILESCCCCCc1nc(C(=O)C(F)(F)F)[nH]c1CCCCC
InChIInChI=1S/C15H23F3N2O/c1-3-5-7-9-11-12(10-8-6-4-2)20-14(19-11)13(21)15(16,17)18/h3-10H2,1-2H3,(H,19,20)
InChIKeyPRZILVQELJGAHC-UHFFFAOYSA-N
XLogP4.62
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone (CID 70009287) is 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone is CCCCCc1nc(C(=O)C(F)(F)F)[nH]c1CCCCC.
What is the InChIKey of 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is PRZILVQELJGAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-3-5-7-9-11-12(10-8-6-4-2)20-14(19-11)13(21)15(16,17)18/h3-10H2,1-2H3,(H,19,20).
What are the key properties of 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone?
1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 304.36 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dipentyl-1H-imidazol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 70009287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).