1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

C9H14BF2N3O2 — CID 172644506

IUPAC1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCC1(C)OB(c2cn(C(F)F)nn2)OC1(C)C
InChIInChI=1S/C9H14BF2N3O2/c1-8(2)9(3,4)17-10(16-8)6-5-15(7(11)12)14-13-6/h5,7H,1-4H3
InChIKeyQIACPRZTRXHEIZ-UHFFFAOYSA-N
MW245.04 g/mol
LogP0.97
Rot. Bonds2

About 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole

1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (PubChem CID 172644506) has the molecular formula C9H14BF2N3O2 and a molecular weight of 245.04 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.

Molecular Properties

Compound Name1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
PubChem CID172644506
Molecular FormulaC9H14BF2N3O2
Molecular Weight245.04 g/mol
Exact Mass245.11
IUPAC Name1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole
SMILESCC1(C)OB(c2cn(C(F)F)nn2)OC1(C)C
InChIInChI=1S/C9H14BF2N3O2/c1-8(2)9(3,4)17-10(16-8)6-5-15(7(11)12)14-13-6/h5,7H,1-4H3
InChIKeyQIACPRZTRXHEIZ-UHFFFAOYSA-N
XLogP0.97
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.04
LogP ≤ 50.97
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

trimethyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]silane
CID 172644563
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-thiophen-2-yltriazole
CID 172644922
3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine
CID 172993349
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole
CID 172644557
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazole
CID 172644476
2-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazol-1-yl]pyridine
CID 172644512
N,N,1-trimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazol-2-amine
CID 172644340
2-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172645063
1-[(2S)-4-methylpentan-2-yl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 140824969
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,4-oxadiazole
CID 70680390
iodo-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 166156309
1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172644196

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The IUPAC name of 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole (CID 172644506) is 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole.
What is the SMILES notation for 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The canonical SMILES for 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is CC1(C)OB(c2cn(C(F)F)nn2)OC1(C)C.
What is the InChIKey of 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
The InChIKey is QIACPRZTRXHEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BF2N3O2/c1-8(2)9(3,4)17-10(16-8)6-5-15(7(11)12)14-13-6/h5,7H,1-4H3.
What are the key properties of 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole?
1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole has a molecular weight of 245.04 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)triazole is sourced from PubChem (CID 172644506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).