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

C12H13BClF5N2O2 — CID 169248995

IUPAC[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESOB(O)c1cc(Cl)c(C(F)(F)F)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C12H13BClF5N2O2/c14-8-6-7(13(22)23)10(20-9(8)12(17,18)19)21-4-1-2-11(15,16)3-5-21/h6,22-23H,1-5H2
InChIKeySBYRNEHDSOMUDW-UHFFFAOYSA-N
MW358.50 g/mol
LogP2.06
Rot. Bonds2

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

[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid (PubChem CID 169248995) has the molecular formula C12H13BClF5N2O2 and a molecular weight of 358.50 g/mol. Its IUPAC name is [5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
PubChem CID169248995
Molecular FormulaC12H13BClF5N2O2
Molecular Weight358.50 g/mol
Exact Mass358.07
IUPAC Name[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid
SMILESOB(O)c1cc(Cl)c(C(F)(F)F)nc1N1CCCC(F)(F)CC1
InChIInChI=1S/C12H13BClF5N2O2/c14-8-6-7(13(22)23)10(20-9(8)12(17,18)19)21-4-1-2-11(15,16)3-5-21/h6,22-23H,1-5H2
InChIKeySBYRNEHDSOMUDW-UHFFFAOYSA-N
XLogP2.06
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.50
LogP ≤ 52.06
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

6-tert-butyl-5-chloro-2-(4,4-difluoroazepan-1-yl)pyridin-3-amine
CID 169249091
6,7-dichloro-3-(4,4-difluoroazepan-1-yl)quinoxaline-2-carboxylic acid
CID 169264551
1-[3-bromo-6-(trifluoromethyl)-2-pyridinyl]-4,4-difluoroazepane
CID 169249579
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxylic acid
CID 169124374
5-chloro-2-(4,4-difluoroazepan-1-yl)-4-fluoropyridine-3-carboxylic acid
CID 169123746
ethyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5,6-dimethyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250604
methyl 2-[2-(4,4-difluoroazepan-1-yl)-5-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-methoxy-6-methyl-4-oxo-1H-pyridine-3-carboxylate
CID 169250441
2-(4,4-difluoroazepan-1-yl)-4,6-dimethyl-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169123805
2-(4,4-difluoroazepan-1-yl)-3-methylquinoline
CID 170369363
strontium;carbanide;5-cyano-2-(4,4-difluoroazepan-1-yl)-4-methyl-N-phenyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 169123983
5-cyano-2-(4,4-difluoroazepan-1-yl)-6-methylpyridine-3-carboxamide
CID 146525962
3-(4,4-difluoroazepan-1-yl)-N-[(3E)-hexa-1,3,5-trien-3-yl]-6-(trifluoromethyl)pyridazine-4-carboxamide
CID 176694149

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The IUPAC name of [5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid (CID 169248995) is [5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid is OB(O)c1cc(Cl)c(C(F)(F)F)nc1N1CCCC(F)(F)CC1.
What is the InChIKey of [5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid?
The InChIKey is SBYRNEHDSOMUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BClF5N2O2/c14-8-6-7(13(22)23)10(20-9(8)12(17,18)19)21-4-1-2-11(15,16)3-5-21/h6,22-23H,1-5H2.
What are the key properties of [5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid?
[5-chloro-2-(4,4-difluoroazepan-1-yl)-6-(trifluoromethyl)-3-pyridinyl]boronic acid has a molecular weight of 358.50 g/mol, XLogP of 2.06, 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)-6-(trifluoromethyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 169248995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).