1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

C20H32BFN2O2 — CID 90707105

IUPAC1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC(C)(C)N1CCN(c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C20H32BFN2O2/c1-18(2,3)24-10-8-23(9-11-24)17-13-15(12-16(22)14-17)21-25-19(4,5)20(6,7)26-21/h12-14H,8-11H2,1-7H3
InChIKeyGGCHVCDSGGPBBQ-UHFFFAOYSA-N
MW362.30 g/mol
LogP3.05
Rot. Bonds2

About 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (PubChem CID 90707105) has the molecular formula C20H32BFN2O2 and a molecular weight of 362.30 g/mol. Its IUPAC name is 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
PubChem CID90707105
Molecular FormulaC20H32BFN2O2
Molecular Weight362.30 g/mol
Exact Mass362.25
IUPAC Name1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
SMILESCC(C)(C)N1CCN(c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CC1
InChIInChI=1S/C20H32BFN2O2/c1-18(2,3)24-10-8-23(9-11-24)17-13-15(12-16(22)14-17)21-25-19(4,5)20(6,7)26-21/h12-14H,8-11H2,1-7H3
InChIKeyGGCHVCDSGGPBBQ-UHFFFAOYSA-N
XLogP3.05
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 53.05
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

1-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidin-2-one
CID 166609103
1-(2,2-difluoropropyl)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
CID 163396690
tert-butyl 3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 167739109
3-pyrrolidin-1-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 58412294
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-[[1-(trifluoromethyl)cyclopropyl]methyl]piperazine
CID 163396789
ethane;1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 142617717
2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 10762705
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]morpholine
CID 2795361
2-[3-fluoro-5-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140751630
3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
CID 123739849
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-(2,3,3-trifluoropropyl)piperazine
CID 175475051

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine (CID 90707105) is 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is CC(C)(C)N1CCN(c2cc(F)cc(B3OC(C)(C)C(C)(C)O3)c2)CC1.
What is the InChIKey of 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
The InChIKey is GGCHVCDSGGPBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BFN2O2/c1-18(2,3)24-10-8-23(9-11-24)17-13-15(12-16(22)14-17)21-25-19(4,5)20(6,7)26-21/h12-14H,8-11H2,1-7H3.
What are the key properties of 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine?
1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine has a molecular weight of 362.30 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine is sourced from PubChem (CID 90707105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).