4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole

C17H20BF2NO3 — CID 70655136

IUPAC4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C17H20BF2NO3/c1-9-14(10(2)22-21-9)11-7-12(19)15(13(20)8-11)18-23-16(3,4)17(5,6)24-18/h7-8H,1-6H3
InChIKeyWHOGNSCPOGRKFN-UHFFFAOYSA-N
MW335.16 g/mol
LogP3.54
Rot. Bonds2

About 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole

4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 70655136) has the molecular formula C17H20BF2NO3 and a molecular weight of 335.16 g/mol. Its IUPAC name is 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole
PubChem CID70655136
Molecular FormulaC17H20BF2NO3
Molecular Weight335.16 g/mol
Exact Mass335.15
IUPAC Name4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1
InChIInChI=1S/C17H20BF2NO3/c1-9-14(10(2)22-21-9)11-7-12(19)15(13(20)8-11)18-23-16(3,4)17(5,6)24-18/h7-8H,1-6H3
InChIKeyWHOGNSCPOGRKFN-UHFFFAOYSA-N
XLogP3.54
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole
CID 90732795
[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]boronic acid
CID 140959618
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;ethane
CID 142046789
6-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 162342484
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573
2-[2-fluoro-4-(4-methylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129009656
2-amino-4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169406601
2-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-benzimidazole
CID 168554651
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2-[2-tert-butyl-4,6-difluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172522397

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole (CID 70655136) is 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(F)c1.
What is the InChIKey of 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is WHOGNSCPOGRKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BF2NO3/c1-9-14(10(2)22-21-9)11-7-12(19)15(13(20)8-11)18-23-16(3,4)17(5,6)24-18/h7-8H,1-6H3.
What are the key properties of 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole?
4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 335.16 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 70655136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).