trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide

C6H12BF3NO2- — CID 53483532

IUPACtrifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide
SMILESCC(C)(C)OC(=O)NC[B-](F)(F)F
InChIInChI=1S/C6H12BF3NO2/c1-6(2,3)13-5(12)11-4-7(8,9)10/h4H2,1-3H3,(H,11,12)/q-1
InChIKeyZIBVRQWEKONZCW-UHFFFAOYSA-N
MW197.97 g/mol
LogP1.90
Rot. Bonds2

About trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide

trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide (PubChem CID 53483532) has the molecular formula C6H12BF3NO2- and a molecular weight of 197.97 g/mol. Its IUPAC name is trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide.

Molecular Properties

Compound Nametrifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide
PubChem CID53483532
Molecular FormulaC6H12BF3NO2-
Molecular Weight197.97 g/mol
Exact Mass198.09
IUPAC Nametrifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide
SMILESCC(C)(C)OC(=O)NC[B-](F)(F)F
InChIInChI=1S/C6H12BF3NO2/c1-6(2,3)13-5(12)11-4-7(8,9)10/h4H2,1-3H3,(H,11,12)/q-1
InChIKeyZIBVRQWEKONZCW-UHFFFAOYSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.97
LogP ≤ 51.90
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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide?
The IUPAC name of trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide (CID 53483532) is trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide.
What is the SMILES notation for trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide?
The canonical SMILES for trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide is CC(C)(C)OC(=O)NC[B-](F)(F)F.
What is the InChIKey of trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide?
The InChIKey is ZIBVRQWEKONZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF3NO2/c1-6(2,3)13-5(12)11-4-7(8,9)10/h4H2,1-3H3,(H,11,12)/q-1.
What are the key properties of trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide?
trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide has a molecular weight of 197.97 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]boranuide is sourced from PubChem (CID 53483532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).