3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide

C8H11BF3N2O- — CID 106746438

IUPAC3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1ccn(CC)c1=O)[B-](F)(F)F
InChIInChI=1S/C8H11BF3N2O/c1-3-13-4-5-14(8(13)15)6-7(2)9(10,11)12/h4-5H,2-3,6H2,1H3/q-1
InChIKeyFAZVVEDKPWWFRD-UHFFFAOYSA-N
MW219.00 g/mol
LogP1.61
Rot. Bonds4

About 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide

3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746438) has the molecular formula C8H11BF3N2O- and a molecular weight of 219.00 g/mol. Its IUPAC name is 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746438
Molecular FormulaC8H11BF3N2O-
Molecular Weight219.00 g/mol
Exact Mass219.09
IUPAC Name3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(Cn1ccn(CC)c1=O)[B-](F)(F)F
InChIInChI=1S/C8H11BF3N2O/c1-3-13-4-5-14(8(13)15)6-7(2)9(10,11)12/h4-5H,2-3,6H2,1H3/q-1
InChIKeyFAZVVEDKPWWFRD-UHFFFAOYSA-N
XLogP1.61
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.00
LogP ≤ 51.61
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-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746438) is 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(Cn1ccn(CC)c1=O)[B-](F)(F)F.
What is the InChIKey of 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is FAZVVEDKPWWFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BF3N2O/c1-3-13-4-5-14(8(13)15)6-7(2)9(10,11)12/h4-5H,2-3,6H2,1H3/q-1.
What are the key properties of 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 219.00 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).