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

C7H11BF3N2O- — CID 80582868

IUPACtrifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide
SMILESCC(C)n1ccn(C[B-](F)(F)F)c1=O
InChIInChI=1S/C7H11BF3N2O/c1-6(2)13-4-3-12(7(13)14)5-8(9,10)11/h3-4,6H,5H2,1-2H3/q-1
InChIKeyLGDDQWCJHAXLSE-UHFFFAOYSA-N
MW206.98 g/mol
LogP1.62
Rot. Bonds3

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

trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide (PubChem CID 80582868) has the molecular formula C7H11BF3N2O- and a molecular weight of 206.98 g/mol. Its IUPAC name is trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide
PubChem CID80582868
Molecular FormulaC7H11BF3N2O-
Molecular Weight206.98 g/mol
Exact Mass207.09
IUPAC Nametrifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide
SMILESCC(C)n1ccn(C[B-](F)(F)F)c1=O
InChIInChI=1S/C7H11BF3N2O/c1-6(2)13-4-3-12(7(13)14)5-8(9,10)11/h3-4,6H,5H2,1-2H3/q-1
InChIKeyLGDDQWCJHAXLSE-UHFFFAOYSA-N
XLogP1.62
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.98
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Ethyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide
CID 80582821
Trifluoro-[(3-methyl-2-oxoimidazol-1-yl)methyl]boranuide
CID 80582842
Trifluoro-[(2-oxo-3-propylimidazol-1-yl)methyl]boranuide
CID 80582844
(3-Cyclopropyl-2-oxoimidazol-1-yl)methyl-trifluoroboranuide
CID 80582870
3-(3-Ethyl-2-oxoimidazol-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746438
Trifluoro-[3-(3-methyl-2-oxoimidazol-1-yl)prop-1-en-2-yl]boranuide
CID 106746440
Trifluoro-[3-(2-oxo-3-propylimidazol-1-yl)prop-1-en-2-yl]boranuide
CID 106746442
Trifluoro-[3-(2-oxo-3-propan-2-ylimidazol-1-yl)prop-1-en-2-yl]boranuide
CID 106746444
1-Propan-2-yl-3-(2,2,2-trifluoroethyl)imidazol-2-one
CID 116624966
1-(Difluoromethyl)-3-propan-2-ylimidazol-2-one
CID 116625064
1-(2-Fluoroethyl)-3-propan-2-ylimidazol-2-one
CID 116625139
1-(2,2-Difluoroethyl)-3-propan-2-ylimidazol-2-one
CID 116625177

Frequently Asked Questions

What is the IUPAC name of trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide (CID 80582868) is trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide is CC(C)n1ccn(C[B-](F)(F)F)c1=O.
What is the InChIKey of trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide?
The InChIKey is LGDDQWCJHAXLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BF3N2O/c1-6(2)13-4-3-12(7(13)14)5-8(9,10)11/h3-4,6H,5H2,1-2H3/q-1.
What are the key properties of trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide?
trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide has a molecular weight of 206.98 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(2-oxo-3-propan-2-ylimidazol-1-yl)methyl]boranuide is sourced from PubChem (CID 80582868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).