4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile

C18H17BFNO2 — CID 22285322

IUPAC4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile
SMILESCC1(C)COB(c2ccc(F)c(-c3ccc(C#N)cc3)c2)OC1
InChIInChI=1S/C18H17BFNO2/c1-18(2)11-22-19(23-12-18)15-7-8-17(20)16(9-15)14-5-3-13(10-21)4-6-14/h3-9H,11-12H2,1-2H3
InChIKeyLINKVNFGZSYWQH-UHFFFAOYSA-N
MW309.15 g/mol
LogP3.13
Rot. Bonds2

About 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile

4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile (PubChem CID 22285322) has the molecular formula C18H17BFNO2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile
PubChem CID22285322
Molecular FormulaC18H17BFNO2
Molecular Weight309.15 g/mol
Exact Mass309.13
IUPAC Name4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile
SMILESCC1(C)COB(c2ccc(F)c(-c3ccc(C#N)cc3)c2)OC1
InChIInChI=1S/C18H17BFNO2/c1-18(2)11-22-19(23-12-18)15-7-8-17(20)16(9-15)14-5-3-13(10-21)4-6-14/h3-9H,11-12H2,1-2H3
InChIKeyLINKVNFGZSYWQH-UHFFFAOYSA-N
XLogP3.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile?
The IUPAC name of 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile (CID 22285322) is 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile.
What is the SMILES notation for 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile?
The canonical SMILES for 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile is CC1(C)COB(c2ccc(F)c(-c3ccc(C#N)cc3)c2)OC1.
What is the InChIKey of 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile?
The InChIKey is LINKVNFGZSYWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BFNO2/c1-18(2)11-22-19(23-12-18)15-7-8-17(20)16(9-15)14-5-3-13(10-21)4-6-14/h3-9H,11-12H2,1-2H3.
What are the key properties of 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile?
4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile has a molecular weight of 309.15 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]benzonitrile is sourced from PubChem (CID 22285322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).