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

C13H18BClF2N2O2 — CID 169248966

IUPAC[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid
SMILESCc1nc(N2CCCC(F)(F)CC2)c(B(O)O)c(C)c1Cl
InChIInChI=1S/C13H18BClF2N2O2/c1-8-10(14(20)21)12(18-9(2)11(8)15)19-6-3-4-13(16,17)5-7-19/h20-21H,3-7H2,1-2H3
InChIKeyJZTFAYXPPVBBHB-UHFFFAOYSA-N
MW318.56 g/mol
LogP1.66
Rot. Bonds2

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

[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid (PubChem CID 169248966) has the molecular formula C13H18BClF2N2O2 and a molecular weight of 318.56 g/mol. Its IUPAC name is [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid
PubChem CID169248966
Molecular FormulaC13H18BClF2N2O2
Molecular Weight318.56 g/mol
Exact Mass318.11
IUPAC Name[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid
SMILESCc1nc(N2CCCC(F)(F)CC2)c(B(O)O)c(C)c1Cl
InChIInChI=1S/C13H18BClF2N2O2/c1-8-10(14(20)21)12(18-9(2)11(8)15)19-6-3-4-13(16,17)5-7-19/h20-21H,3-7H2,1-2H3
InChIKeyJZTFAYXPPVBBHB-UHFFFAOYSA-N
XLogP1.66
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.56
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4,6-Trichloro-5-(trifluoromethyl)pyridin-2-yl]azepane
CID 534561
5-Chloro-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carbonitrile
CID 146525981
5-Chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 153575701
[5-Chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169248995
1-(5-Chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane
CID 169249191
[2-(4,4-Difluoroazepan-1-yl)-6-methyl-5-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169249196
1-(5-Chloro-3-iodo-4,6-dimethyl-2-pyridinyl)-4,4-difluoroazepane
CID 169249225
1-(6-Tert-butyl-5-chloro-3-methyl-2-pyridinyl)-4,4-difluoroazepane
CID 169249319
[2-(4,4-Difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 169249372
1-[5-Chloro-3-methyl-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane;ethane
CID 169249381
[6-Tert-butyl-2-(4,4-difluoroazepan-1-yl)-5-methyl-3-pyridinyl]boronic acid
CID 169249570
[6-Tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)-3-pyridinyl]boronic acid
CID 169249576

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid?
The IUPAC name of [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid (CID 169248966) is [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid?
The canonical SMILES for [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid is Cc1nc(N2CCCC(F)(F)CC2)c(B(O)O)c(C)c1Cl.
What is the InChIKey of [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid?
The InChIKey is JZTFAYXPPVBBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BClF2N2O2/c1-8-10(14(20)21)12(18-9(2)11(8)15)19-6-3-4-13(16,17)5-7-19/h20-21H,3-7H2,1-2H3.
What are the key properties of [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid?
[5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid has a molecular weight of 318.56 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-3-pyridinyl]boronic acid is sourced from PubChem (CID 169248966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).