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

C14H16BBrF3NO2 — CID 171110010

IUPAC3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=Cc2cncc(Br)c2C(F)F)OC1(C)C
InChIInChI=1S/C14H16BBrF3NO2/c1-13(2)14(3,4)22-15(21-13)10(17)5-8-6-20-7-9(16)11(8)12(18)19/h5-7,12H,1-4H3
InChIKeyLWVDXKXLJUPCPF-UHFFFAOYSA-N
MW378.00 g/mol
LogP4.72
Rot. Bonds3

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

3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (PubChem CID 171110010) has the molecular formula C14H16BBrF3NO2 and a molecular weight of 378.00 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.

Molecular Properties

Compound Name3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
PubChem CID171110010
Molecular FormulaC14H16BBrF3NO2
Molecular Weight378.00 g/mol
Exact Mass377.04
IUPAC Name3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
SMILESCC1(C)OB(C(F)=Cc2cncc(Br)c2C(F)F)OC1(C)C
InChIInChI=1S/C14H16BBrF3NO2/c1-13(2)14(3,4)22-15(21-13)10(17)5-8-6-20-7-9(16)11(8)12(18)19/h5-7,12H,1-4H3
InChIKeyLWVDXKXLJUPCPF-UHFFFAOYSA-N
XLogP4.72
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.00
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2794715
2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067061
3-Fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414268
3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 17750283
2-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12060163
3-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067062
3-(Tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyridine
CID 53397904
5-Trifluoromethylpyridine-2-boronic acid pinacol ester
CID 17750464
3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755155
5-Bromo-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755189
3-Methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45588135
3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45588136

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The IUPAC name of 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine (CID 171110010) is 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine.
What is the SMILES notation for 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The canonical SMILES for 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is CC1(C)OB(C(F)=Cc2cncc(Br)c2C(F)F)OC1(C)C.
What is the InChIKey of 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
The InChIKey is LWVDXKXLJUPCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BBrF3NO2/c1-13(2)14(3,4)22-15(21-13)10(17)5-8-6-20-7-9(16)11(8)12(18)19/h5-7,12H,1-4H3.
What are the key properties of 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine?
3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine has a molecular weight of 378.00 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(difluoromethyl)-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine is sourced from PubChem (CID 171110010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).