1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one

C8H9F3N2O — CID 83882647

IUPAC1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(CC(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O/c1-6(14)2-7-3-13(5-12-7)4-8(9,10)11/h3,5H,2,4H2,1H3
InChIKeySEIBTAIKDDAQBV-UHFFFAOYSA-N
MW206.17 g/mol
LogP1.58
Rot. Bonds3

About 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one

1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one (PubChem CID 83882647) has the molecular formula C8H9F3N2O and a molecular weight of 206.17 g/mol. Its IUPAC name is 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one
PubChem CID83882647
Molecular FormulaC8H9F3N2O
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Name1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one
SMILESCC(=O)Cc1cn(CC(F)(F)F)cn1
InChIInChI=1S/C8H9F3N2O/c1-6(14)2-7-3-13(5-12-7)4-8(9,10)11/h3,5H,2,4H2,1H3
InChIKeySEIBTAIKDDAQBV-UHFFFAOYSA-N
XLogP1.58
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one?
The IUPAC name of 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one (CID 83882647) is 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one?
The canonical SMILES for 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one is CC(=O)Cc1cn(CC(F)(F)F)cn1.
What is the InChIKey of 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one?
The InChIKey is SEIBTAIKDDAQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O/c1-6(14)2-7-3-13(5-12-7)4-8(9,10)11/h3,5H,2,4H2,1H3.
What are the key properties of 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one?
1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one has a molecular weight of 206.17 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]propan-2-one is sourced from PubChem (CID 83882647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).