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

C19H27BFNO3 — CID 176731092

IUPAC[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H27BFNO3/c1-13-8-6-7-11-22(13)17(23)15-10-9-14(12-16(15)21)20-24-18(2,3)19(4,5)25-20/h9-10,12-13H,6-8,11H2,1-5H3
InChIKeyIPOICXWLEDODOV-UHFFFAOYSA-N
MW347.24 g/mol
LogP3.14
Rot. Bonds2

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

[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone (PubChem CID 176731092) has the molecular formula C19H27BFNO3 and a molecular weight of 347.24 g/mol. Its IUPAC name is [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone
PubChem CID176731092
Molecular FormulaC19H27BFNO3
Molecular Weight347.24 g/mol
Exact Mass347.21
IUPAC Name[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone
SMILESCC1CCCCN1C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F
InChIInChI=1S/C19H27BFNO3/c1-13-8-6-7-11-22(13)17(23)15-10-9-14(12-16(15)21)20-24-18(2,3)19(4,5)25-20/h9-10,12-13H,6-8,11H2,1-5H3
InChIKeyIPOICXWLEDODOV-UHFFFAOYSA-N
XLogP3.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 53.14
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-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(2S)-2-methylpyrrolidin-1-yl]methanone
CID 176731070
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 164886377
(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
(2-methylpyrrolidin-1-yl)-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730909
[(2R)-2-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176730911
[(3R)-3-aminopyrrolidin-1-yl]-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731091
(3-aminopiperidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone;hydrochloride
CID 176731114
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-[(3S)-3-methylpiperazin-1-yl]methanone;hydrochloride
CID 176731138
[2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-7-(1-methylcyclopropyl)pyrazolo[1,5-a]pyrimidin-5-yl]-[(2R)-2-methylazepan-1-yl]methanone
CID 140862290
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064
(2-fluoro-4-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 103709651
(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110728179

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone (CID 176731092) is [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone is CC1CCCCN1C(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1F.
What is the InChIKey of [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone?
The InChIKey is IPOICXWLEDODOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BFNO3/c1-13-8-6-7-11-22(13)17(23)15-10-9-14(12-16(15)21)20-24-18(2,3)19(4,5)25-20/h9-10,12-13H,6-8,11H2,1-5H3.
What are the key properties of [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone?
[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone has a molecular weight of 347.24 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 176731092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).