2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C19H26BF5N2O2 — CID 68627188

IUPAC2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(C(F)(F)CN3CCC(C(F)(F)F)CC3)nc2)OC1(C)C
InChIInChI=1S/C19H26BF5N2O2/c1-16(2)17(3,4)29-20(28-16)14-5-6-15(26-11-14)18(21,22)12-27-9-7-13(8-10-27)19(23,24)25/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyQGBPDYXOWDNIFL-UHFFFAOYSA-N
MW420.23 g/mol
LogP3.75
Rot. Bonds4

About 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 68627188) has the molecular formula C19H26BF5N2O2 and a molecular weight of 420.23 g/mol. Its IUPAC name is 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID68627188
Molecular FormulaC19H26BF5N2O2
Molecular Weight420.23 g/mol
Exact Mass420.20
IUPAC Name2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(C(F)(F)CN3CCC(C(F)(F)F)CC3)nc2)OC1(C)C
InChIInChI=1S/C19H26BF5N2O2/c1-16(2)17(3,4)29-20(28-16)14-5-6-15(26-11-14)18(21,22)12-27-9-7-13(8-10-27)19(23,24)25/h5-6,11,13H,7-10,12H2,1-4H3
InChIKeyQGBPDYXOWDNIFL-UHFFFAOYSA-N
XLogP3.75
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
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 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 68627188) is 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(C(F)(F)CN3CCC(C(F)(F)F)CC3)nc2)OC1(C)C.
What is the InChIKey of 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is QGBPDYXOWDNIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BF5N2O2/c1-16(2)17(3,4)29-20(28-16)14-5-6-15(26-11-14)18(21,22)12-27-9-7-13(8-10-27)19(23,24)25/h5-6,11,13H,7-10,12H2,1-4H3.
What are the key properties of 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 420.23 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-difluoro-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 68627188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).