[6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid

C16H25BF2N2O2 — CID 169249570

IUPAC[6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid
SMILESCc1cc(B(O)O)c(N2CCCC(F)(F)CC2)nc1C(C)(C)C
InChIInChI=1S/C16H25BF2N2O2/c1-11-10-12(17(22)23)14(20-13(11)15(2,3)4)21-8-5-6-16(18,19)7-9-21/h10,22-23H,5-9H2,1-4H3
InChIKeyPMBJBGNDOUOJPU-UHFFFAOYSA-N
MW326.20 g/mol
LogP1.99
Rot. Bonds2

About [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid

[6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid (PubChem CID 169249570) has the molecular formula C16H25BF2N2O2 and a molecular weight of 326.20 g/mol. Its IUPAC name is [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid
PubChem CID169249570
Molecular FormulaC16H25BF2N2O2
Molecular Weight326.20 g/mol
Exact Mass326.20
IUPAC Name[6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid
SMILESCc1cc(B(O)O)c(N2CCCC(F)(F)CC2)nc1C(C)(C)C
InChIInChI=1S/C16H25BF2N2O2/c1-11-10-12(17(22)23)14(20-13(11)15(2,3)4)21-8-5-6-16(18,19)7-9-21/h10,22-23H,5-9H2,1-4H3
InChIKeyPMBJBGNDOUOJPU-UHFFFAOYSA-N
XLogP1.99
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid?
The IUPAC name of [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid (CID 169249570) is [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid?
The canonical SMILES for [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid is Cc1cc(B(O)O)c(N2CCCC(F)(F)CC2)nc1C(C)(C)C.
What is the InChIKey of [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid?
The InChIKey is PMBJBGNDOUOJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BF2N2O2/c1-11-10-12(17(22)23)14(20-13(11)15(2,3)4)21-8-5-6-16(18,19)7-9-21/h10,22-23H,5-9H2,1-4H3.
What are the key properties of [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid?
[6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid has a molecular weight of 326.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid is sourced from PubChem (CID 169249570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).