(3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide

C6H9BF3N2O- — CID 80582821

IUPAC(3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide
SMILESCCn1ccn(C[B-](F)(F)F)c1=O
InChIInChI=1S/C6H9BF3N2O/c1-2-11-3-4-12(6(11)13)5-7(8,9)10/h3-4H,2,5H2,1H3/q-1
InChIKeyISMCOOKFWROVEG-UHFFFAOYSA-N
MW192.96 g/mol
LogP1.06
Rot. Bonds3

About (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide

(3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide (PubChem CID 80582821) has the molecular formula C6H9BF3N2O- and a molecular weight of 192.96 g/mol. Its IUPAC name is (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide
PubChem CID80582821
Molecular FormulaC6H9BF3N2O-
Molecular Weight192.96 g/mol
Exact Mass193.08
IUPAC Name(3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide
SMILESCCn1ccn(C[B-](F)(F)F)c1=O
InChIInChI=1S/C6H9BF3N2O/c1-2-11-3-4-12(6(11)13)5-7(8,9)10/h3-4H,2,5H2,1H3/q-1
InChIKeyISMCOOKFWROVEG-UHFFFAOYSA-N
XLogP1.06
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.96
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide?
The IUPAC name of (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide (CID 80582821) is (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide.
What is the SMILES notation for (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide?
The canonical SMILES for (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide is CCn1ccn(C[B-](F)(F)F)c1=O.
What is the InChIKey of (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide?
The InChIKey is ISMCOOKFWROVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BF3N2O/c1-2-11-3-4-12(6(11)13)5-7(8,9)10/h3-4H,2,5H2,1H3/q-1.
What are the key properties of (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide?
(3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide has a molecular weight of 192.96 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide is sourced from PubChem (CID 80582821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).