(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C18H24BF2NO3 — CID 169452148

IUPAC(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccccc2C(=O)N2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C18H24BF2NO3/c1-16(2)17(3,4)25-19(24-16)14-8-6-5-7-13(14)15(23)22-11-9-18(20,21)10-12-22/h5-8H,9-12H2,1-4H3
InChIKeyQOEXJSRSUWYWQU-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.86
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 169452148) has the molecular formula C18H24BF2NO3 and a molecular weight of 351.20 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID169452148
Molecular FormulaC18H24BF2NO3
Molecular Weight351.20 g/mol
Exact Mass351.18
IUPAC Name(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC1(C)OB(c2ccccc2C(=O)N2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C18H24BF2NO3/c1-16(2)17(3,4)25-19(24-16)14-8-6-5-7-13(14)15(23)22-11-9-18(20,21)10-12-22/h5-8H,9-12H2,1-4H3
InChIKeyQOEXJSRSUWYWQU-UHFFFAOYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 169452148) is (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC1(C)OB(c2ccccc2C(=O)N2CCC(F)(F)CC2)OC1(C)C.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is QOEXJSRSUWYWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BF2NO3/c1-16(2)17(3,4)25-19(24-16)14-8-6-5-7-13(14)15(23)22-11-9-18(20,21)10-12-22/h5-8H,9-12H2,1-4H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
(4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 351.20 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 169452148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).