3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine

C19H21BFNO3 — CID 171109786

IUPAC3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
SMILESCC1(C)OB(C(F)=Cc2ccc(Oc3cccnc3)cc2)OC1(C)C
InChIInChI=1S/C19H21BFNO3/c1-18(2)19(3,4)25-20(24-18)17(21)12-14-7-9-15(10-8-14)23-16-6-5-11-22-13-16/h5-13H,1-4H3
InChIKeyCIHBAWJQOYKMCU-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.82
Rot. Bonds4

About 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine

3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine (PubChem CID 171109786) has the molecular formula C19H21BFNO3 and a molecular weight of 341.19 g/mol. Its IUPAC name is 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine.

Molecular Properties

Compound Name3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
PubChem CID171109786
Molecular FormulaC19H21BFNO3
Molecular Weight341.19 g/mol
Exact Mass341.16
IUPAC Name3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
SMILESCC1(C)OB(C(F)=Cc2ccc(Oc3cccnc3)cc2)OC1(C)C
InChIInChI=1S/C19H21BFNO3/c1-18(2)19(3,4)25-20(24-18)17(21)12-14-7-9-15(10-8-14)23-16-6-5-11-22-13-16/h5-13H,1-4H3
InChIKeyCIHBAWJQOYKMCU-UHFFFAOYSA-N
XLogP4.82
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
2-methyl-3-(4-pyridin-3-yloxyphenyl)prop-2-enamide;hydrochloride
CID 70486559
2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109918
4-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyridine
CID 171110952
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
CID 171109649
methyl 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]prop-2-ynoate
CID 171111121
2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110430
1-(4-pyridin-3-yloxyphenyl)ethanone
CID 3016094
2-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrazol-1-yl]pyrimidine
CID 171110529

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine?
The IUPAC name of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine (CID 171109786) is 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine.
What is the SMILES notation for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine?
The canonical SMILES for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine is CC1(C)OB(C(F)=Cc2ccc(Oc3cccnc3)cc2)OC1(C)C.
What is the InChIKey of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine?
The InChIKey is CIHBAWJQOYKMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BFNO3/c1-18(2)19(3,4)25-20(24-18)17(21)12-14-7-9-15(10-8-14)23-16-6-5-11-22-13-16/h5-13H,1-4H3.
What are the key properties of 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine?
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine has a molecular weight of 341.19 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine is sourced from PubChem (CID 171109786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).