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

C5H7BF3N2O- — CID 80582842

IUPACtrifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide
SMILESCn1ccn(C[B-](F)(F)F)c1=O
InChIInChI=1S/C5H7BF3N2O/c1-10-2-3-11(5(10)12)4-6(7,8)9/h2-3H,4H2,1H3/q-1
InChIKeyQLTJNABQWDYANG-UHFFFAOYSA-N
MW178.93 g/mol
LogP0.57
Rot. Bonds2

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

trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide (PubChem CID 80582842) has the molecular formula C5H7BF3N2O- and a molecular weight of 178.93 g/mol. Its IUPAC name is trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide
PubChem CID80582842
Molecular FormulaC5H7BF3N2O-
Molecular Weight178.93 g/mol
Exact Mass179.06
IUPAC Nametrifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide
SMILESCn1ccn(C[B-](F)(F)F)c1=O
InChIInChI=1S/C5H7BF3N2O/c1-10-2-3-11(5(10)12)4-6(7,8)9/h2-3H,4H2,1H3/q-1
InChIKeyQLTJNABQWDYANG-UHFFFAOYSA-N
XLogP0.57
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.93
LogP ≤ 50.57
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-methyl-2-oxoimidazol-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide (CID 80582842) is trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide is Cn1ccn(C[B-](F)(F)F)c1=O.
What is the InChIKey of trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide?
The InChIKey is QLTJNABQWDYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BF3N2O/c1-10-2-3-11(5(10)12)4-6(7,8)9/h2-3H,4H2,1H3/q-1.
What are the key properties of trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide?
trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide has a molecular weight of 178.93 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide is sourced from PubChem (CID 80582842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).