(5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride

C18H16BF5NP — CID 160830505

IUPAC(5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride
SMILESC[n+]1cc(F)ccc1P(c1ccccc1)c1ccccc1.FB(F)F.[F-]
InChIInChI=1S/C18H16FNP.BF3.FH/c1-20-14-15(19)12-13-18(20)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2-1(3)4;/h2-14H,1H3;;1H/q+1;;/p-1
InChIKeyBNFVEHKHYKBBMI-UHFFFAOYSA-M
MW383.11 g/mol
LogP0.29
Rot. Bonds3

About (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride

(5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride (PubChem CID 160830505) has the molecular formula C18H16BF5NP and a molecular weight of 383.11 g/mol. Its IUPAC name is (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride.

Molecular Properties

Compound Name(5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride
PubChem CID160830505
Molecular FormulaC18H16BF5NP
Molecular Weight383.11 g/mol
Exact Mass383.10
IUPAC Name(5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride
SMILESC[n+]1cc(F)ccc1P(c1ccccc1)c1ccccc1.FB(F)F.[F-]
InChIInChI=1S/C18H16FNP.BF3.FH/c1-20-14-15(19)12-13-18(20)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2-1(3)4;/h2-14H,1H3;;1H/q+1;;/p-1
InChIKeyBNFVEHKHYKBBMI-UHFFFAOYSA-M
XLogP0.29
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.11
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride?
The IUPAC name of (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride (CID 160830505) is (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride.
What is the SMILES notation for (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride?
The canonical SMILES for (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride is C[n+]1cc(F)ccc1P(c1ccccc1)c1ccccc1.FB(F)F.[F-].
What is the InChIKey of (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride?
The InChIKey is BNFVEHKHYKBBMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16FNP.BF3.FH/c1-20-14-15(19)12-13-18(20)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17;2-1(3)4;/h2-14H,1H3;;1H/q+1;;/p-1.
What are the key properties of (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride?
(5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride has a molecular weight of 383.11 g/mol, XLogP of 0.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-1-methylpyridin-1-ium-2-yl)-diphenylphosphane;trifluoroborane;fluoride is sourced from PubChem (CID 160830505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).