2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine

C18H19BClFN2O2 — CID 171109778

IUPAC2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine
SMILESCC1(C)OB(C(F)=Cc2cccc(-c3cncc(Cl)n3)c2)OC1(C)C
InChIInChI=1S/C18H19BClFN2O2/c1-17(2)18(3,4)25-19(24-17)15(21)9-12-6-5-7-13(8-12)14-10-22-11-16(20)23-14/h5-11H,1-4H3
InChIKeyCYKHXFZYEWFMNX-UHFFFAOYSA-N
MW360.63 g/mol
LogP4.74
Rot. Bonds3

About 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine

2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine (PubChem CID 171109778) has the molecular formula C18H19BClFN2O2 and a molecular weight of 360.63 g/mol. Its IUPAC name is 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine.

Molecular Properties

Compound Name2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine
PubChem CID171109778
Molecular FormulaC18H19BClFN2O2
Molecular Weight360.63 g/mol
Exact Mass360.12
IUPAC Name2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine
SMILESCC1(C)OB(C(F)=Cc2cccc(-c3cncc(Cl)n3)c2)OC1(C)C
InChIInChI=1S/C18H19BClFN2O2/c1-17(2)18(3,4)25-19(24-17)15(21)9-12-6-5-7-13(8-12)14-10-22-11-16(20)23-14/h5-11H,1-4H3
InChIKeyCYKHXFZYEWFMNX-UHFFFAOYSA-N
XLogP4.74
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.63
LogP ≤ 54.74
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-[1-fluoro-2-(3-methylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111261
2-[2-(3-bromophenyl)-1-fluoroethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111268
3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-5-(furan-2-yl)pyridine
CID 171110895
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171109752
2-(1-fluoro-2-naphthalen-2-ylethenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111326
4-[2-fluoro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyridine
CID 171110952
2-[1-fluoro-2-[4-(4-methylphenyl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171111920
3-chloro-5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2H-pyrazolo[3,4-b]pyridine
CID 171110269
2-[1-fluoro-2-(3-prop-2-enoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171110430
3-[4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenoxy]pyridine
CID 171109786
4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 171111325
5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-imidazole
CID 171109649

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine?
The IUPAC name of 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine (CID 171109778) is 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine.
What is the SMILES notation for 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine?
The canonical SMILES for 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine is CC1(C)OB(C(F)=Cc2cccc(-c3cncc(Cl)n3)c2)OC1(C)C.
What is the InChIKey of 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine?
The InChIKey is CYKHXFZYEWFMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BClFN2O2/c1-17(2)18(3,4)25-19(24-17)15(21)9-12-6-5-7-13(8-12)14-10-22-11-16(20)23-14/h5-11H,1-4H3.
What are the key properties of 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine?
2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine has a molecular weight of 360.63 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]pyrazine is sourced from PubChem (CID 171109778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).