2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine

C17H18BF2NO3 — CID 156778711

IUPAC2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
SMILESCC1(C)OB(c2ccc(Oc3ccccn3)c(F)c2F)OC1(C)C
InChIInChI=1S/C17H18BF2NO3/c1-16(2)17(3,4)24-18(23-16)11-8-9-12(15(20)14(11)19)22-13-7-5-6-10-21-13/h5-10H,1-4H3
InChIKeyYFJTWEIDSLMUBR-UHFFFAOYSA-N
MW333.14 g/mol
LogP3.45
Rot. Bonds3

About 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine

2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine (PubChem CID 156778711) has the molecular formula C17H18BF2NO3 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
PubChem CID156778711
Molecular FormulaC17H18BF2NO3
Molecular Weight333.14 g/mol
Exact Mass333.13
IUPAC Name2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
SMILESCC1(C)OB(c2ccc(Oc3ccccn3)c(F)c2F)OC1(C)C
InChIInChI=1S/C17H18BF2NO3/c1-16(2)17(3,4)24-18(23-16)11-8-9-12(15(20)14(11)19)22-13-7-5-6-10-21-13/h5-10H,1-4H3
InChIKeyYFJTWEIDSLMUBR-UHFFFAOYSA-N
XLogP3.45
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine
CID 67248701
2-(4-ethoxy-2,3-difluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156807681
2-[2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171111138
3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 51034573
2,6-dipyridin-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 102315200
5-fluoro-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 172644821
2-[4-(fluoromethyl)phenoxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174098357
2,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99738339
2-[3,4,5-trifluoro-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 122389334
2,3-difluoro-N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 156807464
2-(2-fluoro-3-methoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164894656
2-[3-(1,3-dioxolan-2-ylmethyl)-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpyrimidine
CID 174069068

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The IUPAC name of 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine (CID 156778711) is 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine.
What is the SMILES notation for 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The canonical SMILES for 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine is CC1(C)OB(c2ccc(Oc3ccccn3)c(F)c2F)OC1(C)C.
What is the InChIKey of 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
The InChIKey is YFJTWEIDSLMUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BF2NO3/c1-16(2)17(3,4)24-18(23-16)11-8-9-12(15(20)14(11)19)22-13-7-5-6-10-21-13/h5-10H,1-4H3.
What are the key properties of 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine?
2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine has a molecular weight of 333.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]pyridine is sourced from PubChem (CID 156778711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).