hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium

C30H39BF3NO3 — CID 173097114

IUPAChydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium
SMILESCCC(c1cccc(F)c1)C(OB([O-])O)(c1cccc(F)c1)c1cccc(F)c1.CC[N+](CC)(CC)CC
InChIInChI=1S/C22H19BF3O3.C8H20N/c1-2-21(15-6-3-9-18(24)12-15)22(29-23(27)28,16-7-4-10-19(25)13-16)17-8-5-11-20(26)14-17;1-5-9(6-2,7-3)8-4/h3-14,21,27H,2H2,1H3;5-8H2,1-4H3/q-1;+1
InChIKeyNTBANLALPLBOCV-UHFFFAOYSA-N
MW529.45 g/mol
LogP5.78
Rot. Bonds11

About hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium

hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium (PubChem CID 173097114) has the molecular formula C30H39BF3NO3 and a molecular weight of 529.45 g/mol. Its IUPAC name is hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium.

Molecular Properties

Compound Namehydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium
PubChem CID173097114
Molecular FormulaC30H39BF3NO3
Molecular Weight529.45 g/mol
Exact Mass529.30
IUPAC Namehydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium
SMILESCCC(c1cccc(F)c1)C(OB([O-])O)(c1cccc(F)c1)c1cccc(F)c1.CC[N+](CC)(CC)CC
InChIInChI=1S/C22H19BF3O3.C8H20N/c1-2-21(15-6-3-9-18(24)12-15)22(29-23(27)28,16-7-4-10-19(25)13-16)17-8-5-11-20(26)14-17;1-5-9(6-2,7-3)8-4/h3-14,21,27H,2H2,1H3;5-8H2,1-4H3/q-1;+1
InChIKeyNTBANLALPLBOCV-UHFFFAOYSA-N
XLogP5.78
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,2-tris(3-bromophenyl)butoxyboronic acid
CID 69257254
hydroxy-[1,1,2-tris(4-fluorophenyl)hexoxy]borinate;tetramethylazanium
CID 173097118
sodium;hydride;1,1,2-triphenylbutoxyboronic acid
CID 173273696
1-(1-bromopropyl)-3-fluorobenzene
CID 70101936
1-[bromo(diethoxy)methyl]-3-fluorobenzene
CID 66965298
tris[1,2,2,2-tetrakis(3-fluorophenyl)ethyl] borate
CID 56999884
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
(1S,2R)-1-(4-fluorophenyl)-1,2-diphenylbutan-1-ol
CID 139051380
1-bromo-1-(3-fluorophenyl)ethanol
CID 143635660
1-fluoro-3-(2-methylpentan-3-yl)benzene
CID 20795498
ethyl 2-fluoro-3-(3-fluorophenyl)-3-hydroxybutanoate
CID 79367020
2-[(3-fluorophenyl)-(methylamino)methyl]butanoic acid
CID 116959736

Frequently Asked Questions

What is the IUPAC name of hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium?
The IUPAC name of hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium (CID 173097114) is hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium.
What is the SMILES notation for hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium?
The canonical SMILES for hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium is CCC(c1cccc(F)c1)C(OB([O-])O)(c1cccc(F)c1)c1cccc(F)c1.CC[N+](CC)(CC)CC.
What is the InChIKey of hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium?
The InChIKey is NTBANLALPLBOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BF3O3.C8H20N/c1-2-21(15-6-3-9-18(24)12-15)22(29-23(27)28,16-7-4-10-19(25)13-16)17-8-5-11-20(26)14-17;1-5-9(6-2,7-3)8-4/h3-14,21,27H,2H2,1H3;5-8H2,1-4H3/q-1;+1.
What are the key properties of hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium?
hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium has a molecular weight of 529.45 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[1,1,2-tris(3-fluorophenyl)butoxy]borinate;tetraethylazanium is sourced from PubChem (CID 173097114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).