1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole

C15H23BF2N4O2 — CID 171110610

IUPAC1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(C3CN(CCF)C3)nn2)OC1(C)C
InChIInChI=1S/C15H23BF2N4O2/c1-14(2)15(3,4)24-16(23-14)13(18)7-11-8-22(20-19-11)12-9-21(10-12)6-5-17/h7-8,12H,5-6,9-10H2,1-4H3
InChIKeyABBQKFPJTDVDSS-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.05
Rot. Bonds5

About 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole

1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110610) has the molecular formula C15H23BF2N4O2 and a molecular weight of 340.18 g/mol. Its IUPAC name is 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.

Molecular Properties

Compound Name1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110610
Molecular FormulaC15H23BF2N4O2
Molecular Weight340.18 g/mol
Exact Mass340.19
IUPAC Name1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(C3CN(CCF)C3)nn2)OC1(C)C
InChIInChI=1S/C15H23BF2N4O2/c1-14(2)15(3,4)24-16(23-14)13(18)7-11-8-22(20-19-11)12-9-21(10-12)6-5-17/h7-8,12H,5-6,9-10H2,1-4H3
InChIKeyABBQKFPJTDVDSS-UHFFFAOYSA-N
XLogP2.05
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The IUPAC name of 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110610) is 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole.
What is the SMILES notation for 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The canonical SMILES for 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CC1(C)OB(C(F)=Cc2cn(C3CN(CCF)C3)nn2)OC1(C)C.
What is the InChIKey of 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is ABBQKFPJTDVDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BF2N4O2/c1-14(2)15(3,4)24-16(23-14)13(18)7-11-8-22(20-19-11)12-9-21(10-12)6-5-17/h7-8,12H,5-6,9-10H2,1-4H3.
What are the key properties of 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 340.18 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoroethyl)azetidin-3-yl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).