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

C16H22BFO3 — CID 171114579

IUPAC2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol
SMILESCC(Cc1ccccc1O)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H22BFO3/c1-11(10-12-8-6-7-9-13(12)19)14(18)17-20-15(2,3)16(4,5)21-17/h6-9,19H,10H2,1-5H3
InChIKeyFZGIAMAQBQHMRG-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.81
Rot. Bonds3

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

2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol (PubChem CID 171114579) has the molecular formula C16H22BFO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol.

Molecular Properties

Compound Name2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol
PubChem CID171114579
Molecular FormulaC16H22BFO3
Molecular Weight292.16 g/mol
Exact Mass292.16
IUPAC Name2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol
SMILESCC(Cc1ccccc1O)=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H22BFO3/c1-11(10-12-8-6-7-9-13(12)19)14(18)17-20-15(2,3)16(4,5)21-17/h6-9,19H,10H2,1-5H3
InChIKeyFZGIAMAQBQHMRG-UHFFFAOYSA-N
XLogP3.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol?
The IUPAC name of 2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol (CID 171114579) is 2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol.
What is the SMILES notation for 2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol?
The canonical SMILES for 2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol is CC(Cc1ccccc1O)=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol?
The InChIKey is FZGIAMAQBQHMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFO3/c1-11(10-12-8-6-7-9-13(12)19)14(18)17-20-15(2,3)16(4,5)21-17/h6-9,19H,10H2,1-5H3.
What are the key properties of 2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol?
2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol has a molecular weight of 292.16 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol is sourced from PubChem (CID 171114579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).