trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide

C6H11BF3N2O- — CID 63702802

IUPACtrifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide
SMILESO=C1CCN(C[B-](F)(F)F)CCN1
InChIInChI=1S/C6H11BF3N2O/c8-7(9,10)5-12-3-1-6(13)11-2-4-12/h1-5H2,(H,11,13)/q-1
InChIKeyMBRDPOCNDCWPJI-UHFFFAOYSA-N
MW194.97 g/mol
LogP0.19
Rot. Bonds2

About trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide

trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide (PubChem CID 63702802) has the molecular formula C6H11BF3N2O- and a molecular weight of 194.97 g/mol. Its IUPAC name is trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide
PubChem CID63702802
Molecular FormulaC6H11BF3N2O-
Molecular Weight194.97 g/mol
Exact Mass195.09
IUPAC Nametrifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide
SMILESO=C1CCN(C[B-](F)(F)F)CCN1
InChIInChI=1S/C6H11BF3N2O/c8-7(9,10)5-12-3-1-6(13)11-2-4-12/h1-5H2,(H,11,13)/q-1
InChIKeyMBRDPOCNDCWPJI-UHFFFAOYSA-N
XLogP0.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.97
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide?
The IUPAC name of trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide (CID 63702802) is trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide.
What is the SMILES notation for trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide?
The canonical SMILES for trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide is O=C1CCN(C[B-](F)(F)F)CCN1.
What is the InChIKey of trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide?
The InChIKey is MBRDPOCNDCWPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BF3N2O/c8-7(9,10)5-12-3-1-6(13)11-2-4-12/h1-5H2,(H,11,13)/q-1.
What are the key properties of trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide?
trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide has a molecular weight of 194.97 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[(5-oxo-1,4-diazepan-1-yl)methyl]boranuide is sourced from PubChem (CID 63702802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).