5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine

C16H19BF3N3O3 — CID 171803378

IUPAC5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
SMILESCC1(C)OB(c2ccc(CNc3nnc(C(F)F)o3)c(F)c2)OC1(C)C
InChIInChI=1S/C16H19BF3N3O3/c1-15(2)16(3,4)26-17(25-15)10-6-5-9(11(18)7-10)8-21-14-23-22-13(24-14)12(19)20/h5-7,12H,8H2,1-4H3,(H,21,23)
InChIKeyLQZPGKGOWHEHJK-UHFFFAOYSA-N
MW369.15 g/mol
LogP3.06
Rot. Bonds5

About 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine

5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine (PubChem CID 171803378) has the molecular formula C16H19BF3N3O3 and a molecular weight of 369.15 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
PubChem CID171803378
Molecular FormulaC16H19BF3N3O3
Molecular Weight369.15 g/mol
Exact Mass369.15
IUPAC Name5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine
SMILESCC1(C)OB(c2ccc(CNc3nnc(C(F)F)o3)c(F)c2)OC1(C)C
InChIInChI=1S/C16H19BF3N3O3/c1-15(2)16(3,4)26-17(25-15)10-6-5-9(11(18)7-10)8-21-14-23-22-13(24-14)12(19)20/h5-7,12H,8H2,1-4H3,(H,21,23)
InChIKeyLQZPGKGOWHEHJK-UHFFFAOYSA-N
XLogP3.06
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.15
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine (CID 171803378) is 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine is CC1(C)OB(c2ccc(CNc3nnc(C(F)F)o3)c(F)c2)OC1(C)C.
What is the InChIKey of 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is LQZPGKGOWHEHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BF3N3O3/c1-15(2)16(3,4)26-17(25-15)10-6-5-9(11(18)7-10)8-21-14-23-22-13(24-14)12(19)20/h5-7,12H,8H2,1-4H3,(H,21,23).
What are the key properties of 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine?
5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 369.15 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 171803378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).