2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

C15H17BF2N2O3 — CID 150327556

IUPAC2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
SMILESCC1(C)OB(c2ccc(-c3nnc(C(F)F)o3)cc2)OC1(C)C
InChIInChI=1S/C15H17BF2N2O3/c1-14(2)15(3,4)23-16(22-14)10-7-5-9(6-8-10)12-19-20-13(21-12)11(17)18/h5-8,11H,1-4H3
InChIKeyGOYSNWKEVWFWBZ-UHFFFAOYSA-N
MW322.12 g/mol
LogP2.97
Rot. Bonds3

About 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole (PubChem CID 150327556) has the molecular formula C15H17BF2N2O3 and a molecular weight of 322.12 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
PubChem CID150327556
Molecular FormulaC15H17BF2N2O3
Molecular Weight322.12 g/mol
Exact Mass322.13
IUPAC Name2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole
SMILESCC1(C)OB(c2ccc(-c3nnc(C(F)F)o3)cc2)OC1(C)C
InChIInChI=1S/C15H17BF2N2O3/c1-14(2)15(3,4)23-16(22-14)10-7-5-9(6-8-10)12-19-20-13(21-12)11(17)18/h5-8,11H,1-4H3
InChIKeyGOYSNWKEVWFWBZ-UHFFFAOYSA-N
XLogP2.97
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole (CID 150327556) is 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole is CC1(C)OB(c2ccc(-c3nnc(C(F)F)o3)cc2)OC1(C)C.
What is the InChIKey of 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole?
The InChIKey is GOYSNWKEVWFWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BF2N2O3/c1-14(2)15(3,4)23-16(22-14)10-7-5-9(6-8-10)12-19-20-13(21-12)11(17)18/h5-8,11H,1-4H3.
What are the key properties of 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole has a molecular weight of 322.12 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 150327556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).