1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one

C8H9F3N4O2 — CID 146647578

IUPAC1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
SMILESO=Nc1nccn1CC(=O)CNCC(F)(F)F
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)5-12-3-6(16)4-15-2-1-13-7(15)14-17/h1-2,12H,3-5H2
InChIKeyDXFXBKBVJAFHAU-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.00
Rot. Bonds6

About 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one

1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one (PubChem CID 146647578) has the molecular formula C8H9F3N4O2 and a molecular weight of 250.18 g/mol. Its IUPAC name is 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one.

Molecular Properties

Compound Name1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
PubChem CID146647578
Molecular FormulaC8H9F3N4O2
Molecular Weight250.18 g/mol
Exact Mass250.07
IUPAC Name1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
SMILESO=Nc1nccn1CC(=O)CNCC(F)(F)F
InChIInChI=1S/C8H9F3N4O2/c9-8(10,11)5-12-3-6(16)4-15-2-1-13-7(15)14-17/h1-2,12H,3-5H2
InChIKeyDXFXBKBVJAFHAU-UHFFFAOYSA-N
XLogP1.00
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The IUPAC name of 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one (CID 146647578) is 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one.
What is the SMILES notation for 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The canonical SMILES for 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one is O=Nc1nccn1CC(=O)CNCC(F)(F)F.
What is the InChIKey of 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
The InChIKey is DXFXBKBVJAFHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4O2/c9-8(10,11)5-12-3-6(16)4-15-2-1-13-7(15)14-17/h1-2,12H,3-5H2.
What are the key properties of 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one?
1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one has a molecular weight of 250.18 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one is sourced from PubChem (CID 146647578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).