1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide

C9H15BF3N — CID 163871484

IUPAC1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide
SMILESCC(C)[n+]1ccccc1.C[B-](F)(F)F
InChIInChI=1S/C8H12N.CH3BF3/c1-8(2)9-6-4-3-5-7-9;1-2(3,4)5/h3-8H,1-2H3;1H3/q+1;-1
InChIKeyPLEMBSPYBMROOH-UHFFFAOYSA-N
MW205.03 g/mol
LogP3.02
Rot. Bonds1

About 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide

1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide (PubChem CID 163871484) has the molecular formula C9H15BF3N and a molecular weight of 205.03 g/mol. Its IUPAC name is 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide.

Molecular Properties

Compound Name1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide
PubChem CID163871484
Molecular FormulaC9H15BF3N
Molecular Weight205.03 g/mol
Exact Mass205.12
IUPAC Name1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide
SMILESCC(C)[n+]1ccccc1.C[B-](F)(F)F
InChIInChI=1S/C8H12N.CH3BF3/c1-8(2)9-6-4-3-5-7-9;1-2(3,4)5/h3-8H,1-2H3;1H3/q+1;-1
InChIKeyPLEMBSPYBMROOH-UHFFFAOYSA-N
XLogP3.02
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.03
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-ylpyridin-1-ium iodide
CID 12045781
1-propan-2-ylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860288
1-pyridin-1-ium-1-ylethanamine
CID 22336402
1-methyl-4-(1-propan-2-ylpyridin-1-ium-4-yl)pyridin-1-ium ditetrafluoroborate
CID 11560132
5-nitrotetrazolidine;1-propan-2-ylpyridin-1-ium
CID 134607207
1-[bromo(fluoro)methyl]pyridin-1-ium
CID 66727235
1-but-3-en-2-ylpyridin-1-ium bromide
CID 23454940
2-methylpropane;1-methylpyridin-1-ium
CID 161367015
1-pyridin-1-ium-1-yliodanuidylpyridin-1-ium tetrafluoroborate
CID 2734710
1-fluoropyridin-1-ium tetrafluoroborate
CID 2733303
1-(1-iodobutyl)pyridin-1-ium
CID 70023007
1-(1-phenylethyl)pyridin-1-ium bromide
CID 70404248

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide?
The IUPAC name of 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide (CID 163871484) is 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide.
What is the SMILES notation for 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide?
The canonical SMILES for 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide is CC(C)[n+]1ccccc1.C[B-](F)(F)F.
What is the InChIKey of 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide?
The InChIKey is PLEMBSPYBMROOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N.CH3BF3/c1-8(2)9-6-4-3-5-7-9;1-2(3,4)5/h3-8H,1-2H3;1H3/q+1;-1.
What are the key properties of 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide?
1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide has a molecular weight of 205.03 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-ylpyridin-1-ium;trifluoro(methyl)boranuide is sourced from PubChem (CID 163871484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).