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

C15H22BClF2N2O2 — CID 169249576

IUPAC[6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid
SMILESCC(C)(C)c1nc(N2CCCC(F)(F)CC2)c(B(O)O)cc1Cl
InChIInChI=1S/C15H22BClF2N2O2/c1-14(2,3)12-11(17)9-10(16(22)23)13(20-12)21-7-4-5-15(18,19)6-8-21/h9,22-23H,4-8H2,1-3H3
InChIKeyJIVRQOLLWDCXQJ-UHFFFAOYSA-N
MW346.61 g/mol
LogP2.34
Rot. Bonds2

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

[6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid (PubChem CID 169249576) has the molecular formula C15H22BClF2N2O2 and a molecular weight of 346.61 g/mol. Its IUPAC name is [6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid
PubChem CID169249576
Molecular FormulaC15H22BClF2N2O2
Molecular Weight346.61 g/mol
Exact Mass346.14
IUPAC Name[6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid
SMILESCC(C)(C)c1nc(N2CCCC(F)(F)CC2)c(B(O)O)cc1Cl
InChIInChI=1S/C15H22BClF2N2O2/c1-14(2,3)12-11(17)9-10(16(22)23)13(20-12)21-7-4-5-15(18,19)6-8-21/h9,22-23H,4-8H2,1-3H3
InChIKeyJIVRQOLLWDCXQJ-UHFFFAOYSA-N
XLogP2.34
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.61
LogP ≤ 52.34
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-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid (CID 169249576) is [6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid is CC(C)(C)c1nc(N2CCCC(F)(F)CC2)c(B(O)O)cc1Cl.
What is the InChIKey of [6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid?
The InChIKey is JIVRQOLLWDCXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BClF2N2O2/c1-14(2,3)12-11(17)9-10(16(22)23)13(20-12)21-7-4-5-15(18,19)6-8-21/h9,22-23H,4-8H2,1-3H3.
What are the key properties of [6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid?
[6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid has a molecular weight of 346.61 g/mol, XLogP of 2.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 169249576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).