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

C18H16BF2NO2 — CID 11508146

IUPAC2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile
SMILESCC1(C)COB(c2ccc(F)c(-c3c(F)cccc3C#N)c2)OC1
InChIInChI=1S/C18H16BF2NO2/c1-18(2)10-23-19(24-11-18)13-6-7-15(20)14(8-13)17-12(9-22)4-3-5-16(17)21/h3-8H,10-11H2,1-2H3
InChIKeyHCFAZFACSDEUEL-UHFFFAOYSA-N
MW327.14 g/mol
LogP3.27
Rot. Bonds2

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

2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile (PubChem CID 11508146) 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]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile
PubChem CID11508146
Molecular FormulaC18H16BF2NO2
Molecular Weight327.14 g/mol
Exact Mass327.12
IUPAC Name2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile
SMILESCC1(C)COB(c2ccc(F)c(-c3c(F)cccc3C#N)c2)OC1
InChIInChI=1S/C18H16BF2NO2/c1-18(2)10-23-19(24-11-18)13-6-7-15(20)14(8-13)17-12(9-22)4-3-5-16(17)21/h3-8H,10-11H2,1-2H3
InChIKeyHCFAZFACSDEUEL-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile?
The IUPAC name of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile (CID 11508146) is 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile is CC1(C)COB(c2ccc(F)c(-c3c(F)cccc3C#N)c2)OC1.
What is the InChIKey of 2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-fluorobenzonitrile?
The InChIKey is HCFAZFACSDEUEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BF2NO2/c1-18(2)10-23-19(24-11-18)13-6-7-15(20)14(8-13)17-12(9-22)4-3-5-16(17)21/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]-3-fluorobenzonitrile?
2-[5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluorophenyl]-3-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]-3-fluorobenzonitrile is sourced from PubChem (CID 11508146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).