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

C16H18BFN2O2 — CID 67486895

IUPAC4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(F)c(-c3ccncn3)c2)OC1(C)C
InChIInChI=1S/C16H18BFN2O2/c1-15(2)16(3,4)22-17(21-15)11-5-6-13(18)12(9-11)14-7-8-19-10-20-14/h5-10H,1-4H3
InChIKeyDOCJTBVXZRQPKO-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.58
Rot. Bonds2

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

4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (PubChem CID 67486895) has the molecular formula C16H18BFN2O2 and a molecular weight of 300.14 g/mol. Its IUPAC name is 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.

Molecular Properties

Compound Name4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
PubChem CID67486895
Molecular FormulaC16H18BFN2O2
Molecular Weight300.14 g/mol
Exact Mass300.14
IUPAC Name4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
SMILESCC1(C)OB(c2ccc(F)c(-c3ccncn3)c2)OC1(C)C
InChIInChI=1S/C16H18BFN2O2/c1-15(2)16(3,4)22-17(21-15)11-5-6-13(18)12(9-11)14-7-8-19-10-20-14/h5-10H,1-4H3
InChIKeyDOCJTBVXZRQPKO-UHFFFAOYSA-N
XLogP2.58
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The IUPAC name of 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine (CID 67486895) is 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The canonical SMILES for 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is CC1(C)OB(c2ccc(F)c(-c3ccncn3)c2)OC1(C)C.
What is the InChIKey of 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
The InChIKey is DOCJTBVXZRQPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BFN2O2/c1-15(2)16(3,4)22-17(21-15)11-5-6-13(18)12(9-11)14-7-8-19-10-20-14/h5-10H,1-4H3.
What are the key properties of 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine?
4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine has a molecular weight of 300.14 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine is sourced from PubChem (CID 67486895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).