5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C13H15BFNO3 — CID 134128653

IUPAC5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(F)cc(C#N)c2O)OC1(C)C
InChIInChI=1S/C13H15BFNO3/c1-12(2)13(3,4)19-14(18-12)10-6-9(15)5-8(7-16)11(10)17/h5-6,17H,1-4H3
InChIKeyJRWAVWADQXVGAH-UHFFFAOYSA-N
MW263.08 g/mol
LogP1.70
Rot. Bonds1

About 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 134128653) has the molecular formula C13H15BFNO3 and a molecular weight of 263.08 g/mol. Its IUPAC name is 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID134128653
Molecular FormulaC13H15BFNO3
Molecular Weight263.08 g/mol
Exact Mass263.11
IUPAC Name5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(F)cc(C#N)c2O)OC1(C)C
InChIInChI=1S/C13H15BFNO3/c1-12(2)13(3,4)19-14(18-12)10-6-9(15)5-8(7-16)11(10)17/h5-6,17H,1-4H3
InChIKeyJRWAVWADQXVGAH-UHFFFAOYSA-N
XLogP1.70
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 134128653) is 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(F)cc(C#N)c2O)OC1(C)C.
What is the InChIKey of 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is JRWAVWADQXVGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BFNO3/c1-12(2)13(3,4)19-14(18-12)10-6-9(15)5-8(7-16)11(10)17/h5-6,17H,1-4H3.
What are the key properties of 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 263.08 g/mol, XLogP of 1.70, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 134128653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).