1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one

C17H22BF2NO3 — CID 178164366

IUPAC1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
SMILESCC1(C)OB(c2ccc(N3CCC(=O)CC3)c(F)c2F)OC1(C)C
InChIInChI=1S/C17H22BF2NO3/c1-16(2)17(3,4)24-18(23-16)12-5-6-13(15(20)14(12)19)21-9-7-11(22)8-10-21/h5-6H,7-10H2,1-4H3
InChIKeyKSOWKIVCLIMKOK-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.43
Rot. Bonds2

About 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one

1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one (PubChem CID 178164366) has the molecular formula C17H22BF2NO3 and a molecular weight of 337.18 g/mol. Its IUPAC name is 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
PubChem CID178164366
Molecular FormulaC17H22BF2NO3
Molecular Weight337.18 g/mol
Exact Mass337.17
IUPAC Name1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one
SMILESCC1(C)OB(c2ccc(N3CCC(=O)CC3)c(F)c2F)OC1(C)C
InChIInChI=1S/C17H22BF2NO3/c1-16(2)17(3,4)24-18(23-16)12-5-6-13(15(20)14(12)19)21-9-7-11(22)8-10-21/h5-6H,7-10H2,1-4H3
InChIKeyKSOWKIVCLIMKOK-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.43
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 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one?
The IUPAC name of 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one (CID 178164366) is 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one.
What is the SMILES notation for 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one?
The canonical SMILES for 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one is CC1(C)OB(c2ccc(N3CCC(=O)CC3)c(F)c2F)OC1(C)C.
What is the InChIKey of 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one?
The InChIKey is KSOWKIVCLIMKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF2NO3/c1-16(2)17(3,4)24-18(23-16)12-5-6-13(15(20)14(12)19)21-9-7-11(22)8-10-21/h5-6H,7-10H2,1-4H3.
What are the key properties of 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one?
1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one has a molecular weight of 337.18 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidin-4-one is sourced from PubChem (CID 178164366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).