1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate

C10H21BF4N2 — CID 162515372

IUPAC1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate
SMILESCC[N+](CC)(CC)C(C)CC#N.F[B-](F)(F)F
InChIInChI=1S/C10H21N2.BF4/c1-5-12(6-2,7-3)10(4)8-9-11;2-1(3,4)5/h10H,5-8H2,1-4H3;/q+1;-1
InChIKeyLTAJBYNGZURGQQ-UHFFFAOYSA-N
MW256.10 g/mol
LogP3.47
Rot. Bonds5

About 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate

1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate (PubChem CID 162515372) has the molecular formula C10H21BF4N2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate.

Molecular Properties

Compound Name1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate
PubChem CID162515372
Molecular FormulaC10H21BF4N2
Molecular Weight256.10 g/mol
Exact Mass256.17
IUPAC Name1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate
SMILESCC[N+](CC)(CC)C(C)CC#N.F[B-](F)(F)F
InChIInChI=1S/C10H21N2.BF4/c1-5-12(6-2,7-3)10(4)8-9-11;2-1(3,4)5/h10H,5-8H2,1-4H3;/q+1;-1
InChIKeyLTAJBYNGZURGQQ-UHFFFAOYSA-N
XLogP3.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate?
The IUPAC name of 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate (CID 162515372) is 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate.
What is the SMILES notation for 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate?
The canonical SMILES for 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate is CC[N+](CC)(CC)C(C)CC#N.F[B-](F)(F)F.
What is the InChIKey of 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate?
The InChIKey is LTAJBYNGZURGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N2.BF4/c1-5-12(6-2,7-3)10(4)8-9-11;2-1(3,4)5/h10H,5-8H2,1-4H3;/q+1;-1.
What are the key properties of 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate?
1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate has a molecular weight of 256.10 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanopropan-2-yl(triethyl)azanium tetrafluoroborate is sourced from PubChem (CID 162515372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).