1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole

C15H18BF2N3O2 — CID 170647833

IUPAC1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole
SMILESCC1(C)OB(c2c(F)cc(Cn3ccnn3)cc2F)OC1(C)C
InChIInChI=1S/C15H18BF2N3O2/c1-14(2)15(3,4)23-16(22-14)13-11(17)7-10(8-12(13)18)9-21-6-5-19-20-21/h5-8H,9H2,1-4H3
InChIKeyNLYVMBKCWWBSAM-UHFFFAOYSA-N
MW321.14 g/mol
LogP1.90
Rot. Bonds3

About 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole

1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole (PubChem CID 170647833) has the molecular formula C15H18BF2N3O2 and a molecular weight of 321.14 g/mol. Its IUPAC name is 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole.

Molecular Properties

Compound Name1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole
PubChem CID170647833
Molecular FormulaC15H18BF2N3O2
Molecular Weight321.14 g/mol
Exact Mass321.15
IUPAC Name1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole
SMILESCC1(C)OB(c2c(F)cc(Cn3ccnn3)cc2F)OC1(C)C
InChIInChI=1S/C15H18BF2N3O2/c1-14(2)15(3,4)23-16(22-14)13-11(17)7-10(8-12(13)18)9-21-6-5-19-20-21/h5-8H,9H2,1-4H3
InChIKeyNLYVMBKCWWBSAM-UHFFFAOYSA-N
XLogP1.90
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Benzyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trimethylsilyl)-1H-1,2,3-triazole
CID 75175980
1-[(3-fluorophenyl)methyl]-3-[(1H-1,2,3-triazol-1-yl)methyl]pyrrolidin-3-ol
CID 126802737
1-[(2-Fluorophenyl)methyl]triazole
CID 12811462
1-(3-fluorobenzyl)-1H-1,2,3-triazole
CID 12811470
1-[(4-Fluorophenyl)methyl]triazole
CID 23338209
3-(3,4-difluorophenyl)-N,N-dimethyl-3-(triazol-1-yl)propan-1-amine
CID 44540612
1-[(2,6-Difluorophenyl)methyl]triazole
CID 57243500
Tributyl-[1-[(2-fluorophenyl)methyl]triazol-4-yl]stannane
CID 67055401
1-Benzyl-5-fluorotriazole
CID 130625121
1-[(2,4-Difluorophenyl)methyl]triazole
CID 137889565
1-[(2,3-Difluorophenyl)methyl]triazole
CID 156803765
1-[(2,5-Difluorophenyl)methyl]-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1h-pyrazole
CID 164658916

Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole?
The IUPAC name of 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole (CID 170647833) is 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole.
What is the SMILES notation for 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole?
The canonical SMILES for 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole is CC1(C)OB(c2c(F)cc(Cn3ccnn3)cc2F)OC1(C)C.
What is the InChIKey of 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole?
The InChIKey is NLYVMBKCWWBSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BF2N3O2/c1-14(2)15(3,4)23-16(22-14)13-11(17)7-10(8-12(13)18)9-21-6-5-19-20-21/h5-8H,9H2,1-4H3.
What are the key properties of 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole?
1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole has a molecular weight of 321.14 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole is sourced from PubChem (CID 170647833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).