1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C9H11F3N2O2 — CID 103206575

IUPAC1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1ncc[nH]1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-4-1-7(15)5-8-13-2-3-14-8/h2-3H,1,4-6H2,(H,13,14)
InChIKeyPDJAXLDBYQREFM-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.49
Rot. Bonds6

About 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 103206575) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID103206575
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESO=C(CCOCC(F)(F)F)Cc1ncc[nH]1
InChIInChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-4-1-7(15)5-8-13-2-3-14-8/h2-3H,1,4-6H2,(H,13,14)
InChIKeyPDJAXLDBYQREFM-UHFFFAOYSA-N
XLogP1.49
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 103206575) is 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is O=C(CCOCC(F)(F)F)Cc1ncc[nH]1.
What is the InChIKey of 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is PDJAXLDBYQREFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c10-9(11,12)6-16-4-1-7(15)5-8-13-2-3-14-8/h2-3H,1,4-6H2,(H,13,14).
What are the key properties of 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 236.19 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 103206575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).