trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide

C7H11BF3N2O- — CID 80582844

IUPACtrifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide
SMILESCCCn1ccn(C[B-](F)(F)F)c1=O
InChIInChI=1S/C7H11BF3N2O/c1-2-3-12-4-5-13(7(12)14)6-8(9,10)11/h4-5H,2-3,6H2,1H3/q-1
InChIKeyKKZDYNOOCBQUMY-UHFFFAOYSA-N
MW206.98 g/mol
LogP1.45
Rot. Bonds4

About trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide

trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide (PubChem CID 80582844) has the molecular formula C7H11BF3N2O- and a molecular weight of 206.98 g/mol. Its IUPAC name is trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide
PubChem CID80582844
Molecular FormulaC7H11BF3N2O-
Molecular Weight206.98 g/mol
Exact Mass207.09
IUPAC Nametrifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide
SMILESCCCn1ccn(C[B-](F)(F)F)c1=O
InChIInChI=1S/C7H11BF3N2O/c1-2-3-12-4-5-13(7(12)14)6-8(9,10)11/h4-5H,2-3,6H2,1H3/q-1
InChIKeyKKZDYNOOCBQUMY-UHFFFAOYSA-N
XLogP1.45
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.98
LogP ≤ 51.45
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-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide (CID 80582844) is trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide is CCCn1ccn(C[B-](F)(F)F)c1=O.
What is the InChIKey of trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide?
The InChIKey is KKZDYNOOCBQUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BF3N2O/c1-2-3-12-4-5-13(7(12)14)6-8(9,10)11/h4-5H,2-3,6H2,1H3/q-1.
What are the key properties of trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide?
trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide has a molecular weight of 206.98 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide is sourced from PubChem (CID 80582844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).