2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C17H18BClFNO2 — CID 66652961

IUPAC2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccnc(-c3cc(Cl)ccc3F)c2)OC1(C)C
InChIInChI=1S/C17H18BClFNO2/c1-16(2)17(3,4)23-18(22-16)11-7-8-21-15(9-11)13-10-12(19)5-6-14(13)20/h5-10H,1-4H3
InChIKeyYBMCYAWKSFBMLO-UHFFFAOYSA-N
MW333.60 g/mol
LogP3.84
Rot. Bonds2

About 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 66652961) has the molecular formula C17H18BClFNO2 and a molecular weight of 333.60 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID66652961
Molecular FormulaC17H18BClFNO2
Molecular Weight333.60 g/mol
Exact Mass333.11
IUPAC Name2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccnc(-c3cc(Cl)ccc3F)c2)OC1(C)C
InChIInChI=1S/C17H18BClFNO2/c1-16(2)17(3,4)23-18(22-16)11-7-8-21-15(9-11)13-10-12(19)5-6-14(13)20/h5-10H,1-4H3
InChIKeyYBMCYAWKSFBMLO-UHFFFAOYSA-N
XLogP3.84
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.60
LogP ≤ 53.84
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-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 66652961) is 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccnc(-c3cc(Cl)ccc3F)c2)OC1(C)C.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is YBMCYAWKSFBMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BClFNO2/c1-16(2)17(3,4)23-18(22-16)11-7-8-21-15(9-11)13-10-12(19)5-6-14(13)20/h5-10H,1-4H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 333.60 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 66652961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).