1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium

C14H20BFN2O2 — CID 141177193

IUPAC1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium
SMILESCCCC[n+]1ccccc1.[O-]B([O-])F.c1cc[nH+]cc1
InChIInChI=1S/C9H14N.C5H5N.BFO2/c1-2-3-7-10-8-5-4-6-9-10;1-2-4-6-5-3-1;2-1(3)4/h4-6,8-9H,2-3,7H2,1H3;1-5H;/q+1;;-2/p+1
InChIKeyTZRGOXZOKIUYKQ-UHFFFAOYSA-O
MW278.14 g/mol
LogP-0.06
Rot. Bonds3

About 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium

1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium (PubChem CID 141177193) has the molecular formula C14H20BFN2O2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium.

Molecular Properties

Compound Name1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium
PubChem CID141177193
Molecular FormulaC14H20BFN2O2
Molecular Weight278.14 g/mol
Exact Mass278.16
IUPAC Name1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium
SMILESCCCC[n+]1ccccc1.[O-]B([O-])F.c1cc[nH+]cc1
InChIInChI=1S/C9H14N.C5H5N.BFO2/c1-2-3-7-10-8-5-4-6-9-10;1-2-4-6-5-3-1;2-1(3)4/h4-6,8-9H,2-3,7H2,1H3;1-5H;/q+1;;-2/p+1
InChIKeyTZRGOXZOKIUYKQ-UHFFFAOYSA-O
XLogP-0.06
TPSA64.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

hexakis(fluoro(dioxido)borane);dodecakis(1-hexadecylpyridin-1-ium)
CID 161419744
1-butylpyridin-1-ium;sulfane
CID 174615974
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
1-dodecylpyridin-1-ium
CID 7718
1-tridecylpyridin-1-ium iodide
CID 71429526
1-hexadecylpyridin-1-ium;sulfanide
CID 86272743
disodium;1-hexadecylpyridin-1-ium
CID 67644127
tris(1-decylpyridin-1-ium);tribromide
CID 174755610
1-tetradecylpyridin-1-ium;hydrobromide
CID 123133914
1-hexadecylpyridin-1-ium;hydrochloride
CID 22717447
1-butylpyridin-1-ium;chloroaluminum(2+)
CID 68542830

Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium?
The IUPAC name of 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium (CID 141177193) is 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium.
What is the SMILES notation for 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium?
The canonical SMILES for 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium is CCCC[n+]1ccccc1.[O-]B([O-])F.c1cc[nH+]cc1.
What is the InChIKey of 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium?
The InChIKey is TZRGOXZOKIUYKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H14N.C5H5N.BFO2/c1-2-3-7-10-8-5-4-6-9-10;1-2-4-6-5-3-1;2-1(3)4/h4-6,8-9H,2-3,7H2,1H3;1-5H;/q+1;;-2/p+1.
What are the key properties of 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium?
1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium has a molecular weight of 278.14 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium;fluoro(dioxido)borane;pyridin-1-ium is sourced from PubChem (CID 141177193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).