difluoroboranylmethyl-dimethyl-prop-2-ynylazanium

C6H11BF2N+ — CID 123782012

IUPACdifluoroboranylmethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CB(F)F
InChIInChI=1S/C6H11BF2N/c1-4-5-10(2,3)6-7(8)9/h1H,5-6H2,2-3H3/q+1
InChIKeyWBRQNYZQYXBDEJ-UHFFFAOYSA-N
MW145.97 g/mol
LogP0.66
Rot. Bonds3

About difluoroboranylmethyl-dimethyl-prop-2-ynylazanium

difluoroboranylmethyl-dimethyl-prop-2-ynylazanium (PubChem CID 123782012) has the molecular formula C6H11BF2N+ and a molecular weight of 145.97 g/mol. Its IUPAC name is difluoroboranylmethyl-dimethyl-prop-2-ynylazanium.

Molecular Properties

Compound Namedifluoroboranylmethyl-dimethyl-prop-2-ynylazanium
PubChem CID123782012
Molecular FormulaC6H11BF2N+
Molecular Weight145.97 g/mol
Exact Mass146.09
IUPAC Namedifluoroboranylmethyl-dimethyl-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CB(F)F
InChIInChI=1S/C6H11BF2N/c1-4-5-10(2,3)6-7(8)9/h1H,5-6H2,2-3H3/q+1
InChIKeyWBRQNYZQYXBDEJ-UHFFFAOYSA-N
XLogP0.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.97
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoroboranylmethyl-dimethyl-prop-2-ynylazanium?
The IUPAC name of difluoroboranylmethyl-dimethyl-prop-2-ynylazanium (CID 123782012) is difluoroboranylmethyl-dimethyl-prop-2-ynylazanium.
What is the SMILES notation for difluoroboranylmethyl-dimethyl-prop-2-ynylazanium?
The canonical SMILES for difluoroboranylmethyl-dimethyl-prop-2-ynylazanium is C#CC[N+](C)(C)CB(F)F.
What is the InChIKey of difluoroboranylmethyl-dimethyl-prop-2-ynylazanium?
The InChIKey is WBRQNYZQYXBDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BF2N/c1-4-5-10(2,3)6-7(8)9/h1H,5-6H2,2-3H3/q+1.
What are the key properties of difluoroboranylmethyl-dimethyl-prop-2-ynylazanium?
difluoroboranylmethyl-dimethyl-prop-2-ynylazanium has a molecular weight of 145.97 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for difluoroboranylmethyl-dimethyl-prop-2-ynylazanium is sourced from PubChem (CID 123782012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).