[4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid

C12H10BF5N2O3 — CID 44518801

IUPAC[4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2nnc(CCC(F)(F)C(F)(F)F)o2)cc1
InChIInChI=1S/C12H10BF5N2O3/c14-11(15,12(16,17)18)6-5-9-19-20-10(23-9)7-1-3-8(4-2-7)13(21)22/h1-4,21-22H,5-6H2
InChIKeyWNXCUEHUKXHPRI-UHFFFAOYSA-N
MW336.03 g/mol
LogP1.55
Rot. Bonds5

About [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid

[4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid (PubChem CID 44518801) has the molecular formula C12H10BF5N2O3 and a molecular weight of 336.03 g/mol. Its IUPAC name is [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
PubChem CID44518801
Molecular FormulaC12H10BF5N2O3
Molecular Weight336.03 g/mol
Exact Mass336.07
IUPAC Name[4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
SMILESOB(O)c1ccc(-c2nnc(CCC(F)(F)C(F)(F)F)o2)cc1
InChIInChI=1S/C12H10BF5N2O3/c14-11(15,12(16,17)18)6-5-9-19-20-10(23-9)7-1-3-8(4-2-7)13(21)22/h1-4,21-22H,5-6H2
InChIKeyWNXCUEHUKXHPRI-UHFFFAOYSA-N
XLogP1.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.03
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
CID 58343692
[4-[5-(4-methoxy-4-oxobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid
CID 58343901
2-(2-chloroethyl)-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 39246914
2-(4-tert-butylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazole
CID 39364415
2-(2-chloroethyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 39347323
4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 39352729
2-(2,2-dimethylpropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 91525485
N-ethyl-2-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 116629257
2-phenyl-5-propyl-1,3,4-oxadiazole
CID 14949000
2-(2-chloroethyl)-5-phenyl-1,3,4-oxadiazole
CID 39242176
2-[5-(4-bromo-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071467
4-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)butanoic acid
CID 54929432

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The IUPAC name of [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid (CID 44518801) is [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid.
What is the SMILES notation for [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The canonical SMILES for [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid is OB(O)c1ccc(-c2nnc(CCC(F)(F)C(F)(F)F)o2)cc1.
What is the InChIKey of [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
The InChIKey is WNXCUEHUKXHPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BF5N2O3/c14-11(15,12(16,17)18)6-5-9-19-20-10(23-9)7-1-3-8(4-2-7)13(21)22/h1-4,21-22H,5-6H2.
What are the key properties of [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid?
[4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid has a molecular weight of 336.03 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,3,4,4,4-pentafluorobutyl)-1,3,4-oxadiazol-2-yl]phenyl]boronic acid is sourced from PubChem (CID 44518801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).