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

C19H27BFNO2 — CID 171114091

IUPAC3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=C(c2cccnc2)C2CCCCC2)OC1(C)C
InChIInChI=1S/C19H27BFNO2/c1-18(2)19(3,4)24-20(23-18)17(21)16(14-9-6-5-7-10-14)15-11-8-12-22-13-15/h8,11-14H,5-7,9-10H2,1-4H3
InChIKeyJASXNFMXUXPBIF-UHFFFAOYSA-N
MW331.24 g/mol
LogP4.97
Rot. Bonds3

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

3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 171114091) has the molecular formula C19H27BFNO2 and a molecular weight of 331.24 g/mol. Its IUPAC name is 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID171114091
Molecular FormulaC19H27BFNO2
Molecular Weight331.24 g/mol
Exact Mass331.21
IUPAC Name3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=C(c2cccnc2)C2CCCCC2)OC1(C)C
InChIInChI=1S/C19H27BFNO2/c1-18(2)19(3,4)24-20(23-18)17(21)16(14-9-6-5-7-10-14)15-11-8-12-22-13-15/h8,11-14H,5-7,9-10H2,1-4H3
InChIKeyJASXNFMXUXPBIF-UHFFFAOYSA-N
XLogP4.97
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 54.97
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 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 171114091) is 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CC1(C)OB(C(F)=C(c2cccnc2)C2CCCCC2)OC1(C)C.
What is the InChIKey of 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is JASXNFMXUXPBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFNO2/c1-18(2)19(3,4)24-20(23-18)17(21)16(14-9-6-5-7-10-14)15-11-8-12-22-13-15/h8,11-14H,5-7,9-10H2,1-4H3.
What are the key properties of 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 331.24 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 171114091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).