(2,2-dimethylpropanoylamino)methyl-trifluoroboranuide

C6H12BF3NO- — CID 91667128

IUPAC(2,2-dimethylpropanoylamino)methyl-trifluoroboranuide
SMILESCC(C)(C)C(=O)NC[B-](F)(F)F
InChIInChI=1S/C6H12BF3NO/c1-6(2,3)5(12)11-4-7(8,9)10/h4H2,1-3H3,(H,11,12)/q-1
InChIKeyLTOMWDKAPFCQAO-UHFFFAOYSA-N
MW181.97 g/mol
LogP1.54
Rot. Bonds2

About (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide

(2,2-dimethylpropanoylamino)methyl-trifluoroboranuide (PubChem CID 91667128) has the molecular formula C6H12BF3NO- and a molecular weight of 181.97 g/mol. Its IUPAC name is (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(2,2-dimethylpropanoylamino)methyl-trifluoroboranuide
PubChem CID91667128
Molecular FormulaC6H12BF3NO-
Molecular Weight181.97 g/mol
Exact Mass182.10
IUPAC Name(2,2-dimethylpropanoylamino)methyl-trifluoroboranuide
SMILESCC(C)(C)C(=O)NC[B-](F)(F)F
InChIInChI=1S/C6H12BF3NO/c1-6(2,3)5(12)11-4-7(8,9)10/h4H2,1-3H3,(H,11,12)/q-1
InChIKeyLTOMWDKAPFCQAO-UHFFFAOYSA-N
XLogP1.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.97
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide?
The IUPAC name of (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide (CID 91667128) is (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide.
What is the SMILES notation for (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide?
The canonical SMILES for (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide is CC(C)(C)C(=O)NC[B-](F)(F)F.
What is the InChIKey of (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide?
The InChIKey is LTOMWDKAPFCQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF3NO/c1-6(2,3)5(12)11-4-7(8,9)10/h4H2,1-3H3,(H,11,12)/q-1.
What are the key properties of (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide?
(2,2-dimethylpropanoylamino)methyl-trifluoroboranuide has a molecular weight of 181.97 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethylpropanoylamino)methyl-trifluoroboranuide is sourced from PubChem (CID 91667128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).