4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

C16H19BFNO3 — CID 170801456

IUPAC4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
SMILESCC1(C)OB(C(=Cc2cc(C#N)ccc2F)CO)OC1(C)C
InChIInChI=1S/C16H19BFNO3/c1-15(2)16(3,4)22-17(21-15)13(10-20)8-12-7-11(9-19)5-6-14(12)18/h5-8,20H,10H2,1-4H3
InChIKeyXVOXCNVFWVIJRT-UHFFFAOYSA-N
MW303.14 g/mol
LogP2.70
Rot. Bonds3

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

4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (PubChem CID 170801456) has the molecular formula C16H19BFNO3 and a molecular weight of 303.14 g/mol. Its IUPAC name is 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
PubChem CID170801456
Molecular FormulaC16H19BFNO3
Molecular Weight303.14 g/mol
Exact Mass303.14
IUPAC Name4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
SMILESCC1(C)OB(C(=Cc2cc(C#N)ccc2F)CO)OC1(C)C
InChIInChI=1S/C16H19BFNO3/c1-15(2)16(3,4)22-17(21-15)13(10-20)8-12-7-11(9-19)5-6-14(12)18/h5-8,20H,10H2,1-4H3
InChIKeyXVOXCNVFWVIJRT-UHFFFAOYSA-N
XLogP2.70
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814488
1-[4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170801754
2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile
CID 170801107
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-(trifluoromethyl)benzonitrile
CID 170803853
4-(bromomethyl)-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170804057
3-(2,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801003
3-(5-chloro-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802640
3-(4-fluoro-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801336
3-[4-fluoro-2-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801327
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenol
CID 170805923
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801540
3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile
CID 170802046

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (CID 170801456) is 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is CC1(C)OB(C(=Cc2cc(C#N)ccc2F)CO)OC1(C)C.
What is the InChIKey of 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The InChIKey is XVOXCNVFWVIJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO3/c1-15(2)16(3,4)22-17(21-15)13(10-20)8-12-7-11(9-19)5-6-14(12)18/h5-8,20H,10H2,1-4H3.
What are the key properties of 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile has a molecular weight of 303.14 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 170801456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).