2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

C21H25BFNO2 — CID 168993402

IUPAC2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1-c1ccc(C2CC2)nc1
InChIInChI=1S/C21H25BFNO2/c1-13-10-17(22-25-20(2,3)21(4,5)26-22)18(23)11-16(13)15-8-9-19(24-12-15)14-6-7-14/h8-12,14H,6-7H2,1-5H3
InChIKeyCHZKJEYLWJJFGN-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.37
Rot. Bonds3

About 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine

2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 168993402) has the molecular formula C21H25BFNO2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID168993402
Molecular FormulaC21H25BFNO2
Molecular Weight353.25 g/mol
Exact Mass353.20
IUPAC Name2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1-c1ccc(C2CC2)nc1
InChIInChI=1S/C21H25BFNO2/c1-13-10-17(22-25-20(2,3)21(4,5)26-22)18(23)11-16(13)15-8-9-19(24-12-15)14-6-7-14/h8-12,14H,6-7H2,1-5H3
InChIKeyCHZKJEYLWJJFGN-UHFFFAOYSA-N
XLogP4.37
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.37
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 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 168993402) is 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1-c1ccc(C2CC2)nc1.
What is the InChIKey of 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is CHZKJEYLWJJFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BFNO2/c1-13-10-17(22-25-20(2,3)21(4,5)26-22)18(23)11-16(13)15-8-9-19(24-12-15)14-6-7-14/h8-12,14H,6-7H2,1-5H3.
What are the key properties of 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 353.25 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[5-fluoro-2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 168993402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).