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

C16H25BF2N4O2 — CID 171110616

IUPAC1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3CN(CCF)C3)nn2)OC1(C)C
InChIInChI=1S/C16H25BF2N4O2/c1-15(2)16(3,4)25-17(24-15)14(19)7-13-11-23(21-20-13)10-12-8-22(9-12)6-5-18/h7,11-12H,5-6,8-10H2,1-4H3
InChIKeyPQMKSSVXZWCKEZ-UHFFFAOYSA-N
MW354.21 g/mol
LogP2.12
Rot. Bonds6

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

1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (PubChem CID 171110616) has the molecular formula C16H25BF2N4O2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-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]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
PubChem CID171110616
Molecular FormulaC16H25BF2N4O2
Molecular Weight354.21 g/mol
Exact Mass354.20
IUPAC Name1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole
SMILESCC1(C)OB(C(F)=Cc2cn(CC3CN(CCF)C3)nn2)OC1(C)C
InChIInChI=1S/C16H25BF2N4O2/c1-15(2)16(3,4)25-17(24-15)14(19)7-13-11-23(21-20-13)10-12-8-22(9-12)6-5-18/h7,11-12H,5-6,8-10H2,1-4H3
InChIKeyPQMKSSVXZWCKEZ-UHFFFAOYSA-N
XLogP2.12
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 52.12
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]methyl]-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]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole (CID 171110616) is 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-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]methyl]-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]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is CC1(C)OB(C(F)=Cc2cn(CC3CN(CCF)C3)nn2)OC1(C)C.
What is the InChIKey of 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
The InChIKey is PQMKSSVXZWCKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BF2N4O2/c1-15(2)16(3,4)25-17(24-15)14(19)7-13-11-23(21-20-13)10-12-8-22(9-12)6-5-18/h7,11-12H,5-6,8-10H2,1-4H3.
What are the key properties of 1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole?
1-[[1-(2-fluoroethyl)azetidin-3-yl]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole has a molecular weight of 354.21 g/mol, XLogP of 2.12, 6 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]methyl]-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]triazole is sourced from PubChem (CID 171110616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).