2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone

C20H29BFNO3 — CID 170456821

IUPAC2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)Cc2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C20H29BFNO3/c1-14-7-6-10-23(13-14)18(24)11-15-8-9-16(22)12-17(15)21-25-19(2,3)20(4,5)26-21/h8-9,12,14H,6-7,10-11,13H2,1-5H3
InChIKeyYPKSKQBBKCUQJP-UHFFFAOYSA-N
MW361.27 g/mol
LogP2.93
Rot. Bonds3

About 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone

2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 170456821) has the molecular formula C20H29BFNO3 and a molecular weight of 361.27 g/mol. Its IUPAC name is 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID170456821
Molecular FormulaC20H29BFNO3
Molecular Weight361.27 g/mol
Exact Mass361.22
IUPAC Name2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)Cc2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C20H29BFNO3/c1-14-7-6-10-23(13-14)18(24)11-15-8-9-16(22)12-17(15)21-25-19(2,3)20(4,5)26-21/h8-9,12,14H,6-7,10-11,13H2,1-5H3
InChIKeyYPKSKQBBKCUQJP-UHFFFAOYSA-N
XLogP2.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-difluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110488890
tert-butyl (2S)-4-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-2-methylpiperazine-1-carboxylate
CID 170456807
2-(4-fluorophenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 2915380
1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine
CID 169422720
2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 79148611
2-(2-amino-5-methylphenyl)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 99991754
(3S)-1-[2-(2,4-difluorophenyl)acetyl]piperidine-3-carboxylic acid
CID 81120918
3-[(5-fluoro-2-methylphenyl)methylamino]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 50956361
2-(5-chloro-2-hydroxyphenyl)-1-(3-methylpiperidin-1-yl)ethanone
CID 154873747
2-(4-fluorophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 829809
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[(3R)-3-aminopiperidin-1-yl]-2-(2,5-difluorophenyl)ethanone
CID 176515261

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone (CID 170456821) is 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)Cc2ccc(F)cc2B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is YPKSKQBBKCUQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BFNO3/c1-14-7-6-10-23(13-14)18(24)11-15-8-9-16(22)12-17(15)21-25-19(2,3)20(4,5)26-21/h8-9,12,14H,6-7,10-11,13H2,1-5H3.
What are the key properties of 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone?
2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 361.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 170456821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).