3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole

C16H24BFN2O3 — CID 171113666

IUPAC3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)no1
InChIInChI=1S/C16H24BFN2O3/c1-9(2)14-19-13(20-21-14)11-7-10(8-11)12(18)17-22-15(3,4)16(5,6)23-17/h9,11H,7-8H2,1-6H3/b12-10-
InChIKeyPWUJFKLCFLVOLD-BENRWUELSA-N
MW322.19 g/mol
LogP3.93
Rot. Bonds3

About 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole

3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 171113666) has the molecular formula C16H24BFN2O3 and a molecular weight of 322.19 g/mol. Its IUPAC name is 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID171113666
Molecular FormulaC16H24BFN2O3
Molecular Weight322.19 g/mol
Exact Mass322.19
IUPAC Name3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)no1
InChIInChI=1S/C16H24BFN2O3/c1-9(2)14-19-13(20-21-14)11-7-10(8-11)12(18)17-22-15(3,4)16(5,6)23-17/h9,11H,7-8H2,1-6H3/b12-10-
InChIKeyPWUJFKLCFLVOLD-BENRWUELSA-N
XLogP3.93
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.93
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

3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-4-methyl-5-methylsulfanyl-1,2,4-triazole
CID 171113820
2-[[3-(2,4-difluorophenyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171112630
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptan-6-ol
CID 171113533
3-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65392070
(1S)-1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104899801
1-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 107924492
3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)butan-2-ol
CID 63346025
5-(1-chloroethyl)-3-(2,3-dihydro-1H-inden-2-yl)-1,2,4-oxadiazole
CID 65415290
N-(1-methylcyclopropyl)-5-propan-2-yl-1,2,4-oxadiazole-3-carboxamide
CID 166864775
1-[3-(4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 65390357
1-[3-(1,1-dioxothian-4-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115079891
(1S)-1-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263723

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 171113666) is 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(C2CC(=C(F)B3OC(C)(C)C(C)(C)O3)C2)no1.
What is the InChIKey of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is PWUJFKLCFLVOLD-BENRWUELSA-N. The full InChI is InChI=1S/C16H24BFN2O3/c1-9(2)14-19-13(20-21-14)11-7-10(8-11)12(18)17-22-15(3,4)16(5,6)23-17/h9,11H,7-8H2,1-6H3/b12-10-.
What are the key properties of 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 322.19 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 171113666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).