trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide

C9H13BF3N2O- — CID 106746444

IUPACtrifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ccn(C(C)C)c1=O)[B-](F)(F)F
InChIInChI=1S/C9H13BF3N2O/c1-7(2)15-5-4-14(9(15)16)6-8(3)10(11,12)13/h4-5,7H,3,6H2,1-2H3/q-1
InChIKeyYKUJVMNMEYTICR-UHFFFAOYSA-N
MW233.02 g/mol
LogP2.17
Rot. Bonds4

About trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide

trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746444) has the molecular formula C9H13BF3N2O- and a molecular weight of 233.02 g/mol. Its IUPAC name is trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Nametrifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide
PubChem CID106746444
Molecular FormulaC9H13BF3N2O-
Molecular Weight233.02 g/mol
Exact Mass233.11
IUPAC Nametrifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide
SMILESC=C(Cn1ccn(C(C)C)c1=O)[B-](F)(F)F
InChIInChI=1S/C9H13BF3N2O/c1-7(2)15-5-4-14(9(15)16)6-8(3)10(11,12)13/h4-5,7H,3,6H2,1-2H3/q-1
InChIKeyYKUJVMNMEYTICR-UHFFFAOYSA-N
XLogP2.17
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.02
LogP ≤ 52.17
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 trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide (CID 106746444) is trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide is C=C(Cn1ccn(C(C)C)c1=O)[B-](F)(F)F.
What is the InChIKey of trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide?
The InChIKey is YKUJVMNMEYTICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BF3N2O/c1-7(2)15-5-4-14(9(15)16)6-8(3)10(11,12)13/h4-5,7H,3,6H2,1-2H3/q-1.
What are the key properties of trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide?
trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide has a molecular weight of 233.02 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).