(4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide

C7H8BF3N- — CID 57384955

IUPAC(4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide
SMILESCc1c[c-][n+]([B-](F)(F)F)cc1C
InChIInChI=1S/C7H8BF3N/c1-6-3-4-12(5-7(6)2)8(9,10)11/h3,5H,1-2H3/q-1
InChIKeyQNYNLWIBJPWJFL-UHFFFAOYSA-N
MW173.95 g/mol
LogP1.58
Rot. Bonds1

About (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide

(4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide (PubChem CID 57384955) has the molecular formula C7H8BF3N- and a molecular weight of 173.95 g/mol. Its IUPAC name is (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide.

Molecular Properties

Compound Name(4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide
PubChem CID57384955
Molecular FormulaC7H8BF3N-
Molecular Weight173.95 g/mol
Exact Mass174.07
IUPAC Name(4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide
SMILESCc1c[c-][n+]([B-](F)(F)F)cc1C
InChIInChI=1S/C7H8BF3N/c1-6-3-4-12(5-7(6)2)8(9,10)11/h3,5H,1-2H3/q-1
InChIKeyQNYNLWIBJPWJFL-UHFFFAOYSA-N
XLogP1.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.95
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide?
The IUPAC name of (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide (CID 57384955) is (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide.
What is the SMILES notation for (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide?
The canonical SMILES for (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide is Cc1c[c-][n+]([B-](F)(F)F)cc1C.
What is the InChIKey of (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide?
The InChIKey is QNYNLWIBJPWJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF3N/c1-6-3-4-12(5-7(6)2)8(9,10)11/h3,5H,1-2H3/q-1.
What are the key properties of (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide?
(4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide has a molecular weight of 173.95 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethyl-2H-pyridin-1-ium-2-id-1-yl)-trifluoroboranuide is sourced from PubChem (CID 57384955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).