4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane

C23H25BF2N2O3 — CID 159978367

IUPAC4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane
SMILESC1CCOC1.N#Cc1ccc(F)cc1.[C-]#[N+]c1ccc(F)c(B2OCC(C)(C)CO2)c1
InChIInChI=1S/C12H13BFNO2.C7H4FN.C4H8O/c1-12(2)7-16-13(17-8-12)10-6-9(15-3)4-5-11(10)14;8-7-3-1-6(5-9)2-4-7;1-2-4-5-3-1/h4-6H,7-8H2,1-2H3;1-4H;1-4H2
InChIKeyOFLHXYKSXMWKNC-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.64
Rot. Bonds1

About 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane

4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane (PubChem CID 159978367) has the molecular formula C23H25BF2N2O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane.

Molecular Properties

Compound Name4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane
PubChem CID159978367
Molecular FormulaC23H25BF2N2O3
Molecular Weight426.27 g/mol
Exact Mass426.19
IUPAC Name4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane
SMILESC1CCOC1.N#Cc1ccc(F)cc1.[C-]#[N+]c1ccc(F)c(B2OCC(C)(C)CO2)c1
InChIInChI=1S/C12H13BFNO2.C7H4FN.C4H8O/c1-12(2)7-16-13(17-8-12)10-6-9(15-3)4-5-11(10)14;8-7-3-1-6(5-9)2-4-7;1-2-4-5-3-1/h4-6H,7-8H2,1-2H3;1-4H;1-4H2
InChIKeyOFLHXYKSXMWKNC-UHFFFAOYSA-N
XLogP4.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane?
The IUPAC name of 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane (CID 159978367) is 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane.
What is the SMILES notation for 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane?
The canonical SMILES for 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane is C1CCOC1.N#Cc1ccc(F)cc1.[C-]#[N+]c1ccc(F)c(B2OCC(C)(C)CO2)c1.
What is the InChIKey of 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane?
The InChIKey is OFLHXYKSXMWKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BFNO2.C7H4FN.C4H8O/c1-12(2)7-16-13(17-8-12)10-6-9(15-3)4-5-11(10)14;8-7-3-1-6(5-9)2-4-7;1-2-4-5-3-1/h4-6H,7-8H2,1-2H3;1-4H;1-4H2.
What are the key properties of 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane?
4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane has a molecular weight of 426.27 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluorobenzonitrile;2-(2-fluoro-5-isocyanophenyl)-5,5-dimethyl-1,3,2-dioxaborinane;oxolane is sourced from PubChem (CID 159978367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).