2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile

C18H16BF2NO2 — CID 11515381

IUPAC2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile
SMILESCC1(C)COB(c2ccc(F)c(-c3cccc(F)c3C#N)c2)OC1
InChIInChI=1S/C18H16BF2NO2/c1-18(2)10-23-19(24-11-18)12-6-7-17(21)14(8-12)13-4-3-5-16(20)15(13)9-22/h3-8H,10-11H2,1-2H3
InChIKeyRZXIHPZCJNEHBX-UHFFFAOYSA-N
MW327.14 g/mol
LogP3.27
Rot. Bonds2

About 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile

2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile (PubChem CID 11515381) has the molecular formula C18H16BF2NO2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile
PubChem CID11515381
Molecular FormulaC18H16BF2NO2
Molecular Weight327.14 g/mol
Exact Mass327.12
IUPAC Name2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile
SMILESCC1(C)COB(c2ccc(F)c(-c3cccc(F)c3C#N)c2)OC1
InChIInChI=1S/C18H16BF2NO2/c1-18(2)10-23-19(24-11-18)12-6-7-17(21)14(8-12)13-4-3-5-16(20)15(13)9-22/h3-8H,10-11H2,1-2H3
InChIKeyRZXIHPZCJNEHBX-UHFFFAOYSA-N
XLogP3.27
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile?
The IUPAC name of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile (CID 11515381) is 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile is CC1(C)COB(c2ccc(F)c(-c3cccc(F)c3C#N)c2)OC1.
What is the InChIKey of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile?
The InChIKey is RZXIHPZCJNEHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BF2NO2/c1-18(2)10-23-19(24-11-18)12-6-7-17(21)14(8-12)13-4-3-5-16(20)15(13)9-22/h3-8H,10-11H2,1-2H3.
What are the key properties of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile?
2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile has a molecular weight of 327.14 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-6-fluorobenzonitrile is sourced from PubChem (CID 11515381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).