1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine

C20H29BFNO2 — CID 171111965

IUPAC1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H29BFNO2/c1-15(18(22)21-24-19(2,3)20(4,5)25-21)16-9-11-17(12-10-16)23-13-7-6-8-14-23/h9-12H,6-8,13-14H2,1-5H3
InChIKeyYDTQCSXDTXTVFH-UHFFFAOYSA-N
MW345.27 g/mol
LogP5.01
Rot. Bonds3

About 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine

1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine (PubChem CID 171111965) has the molecular formula C20H29BFNO2 and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine.

Molecular Properties

Compound Name1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
PubChem CID171111965
Molecular FormulaC20H29BFNO2
Molecular Weight345.27 g/mol
Exact Mass345.23
IUPAC Name1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C20H29BFNO2/c1-15(18(22)21-24-19(2,3)20(4,5)25-21)16-9-11-17(12-10-16)23-13-7-6-8-14-23/h9-12H,6-8,13-14H2,1-5H3
InChIKeyYDTQCSXDTXTVFH-UHFFFAOYSA-N
XLogP5.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.27
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine
CID 4961250
[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 171112502
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine;hydrochloride
CID 75176021
2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
4-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]but-3-yn-1-ol
CID 171114141
1-cyclobutyl-4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]pyrazole
CID 171113774
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
2-[2-[3-(2-cyclopropylethynyl)phenyl]-1-fluoroprop-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114151
3-[1-cyclohexyl-2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine
CID 171114091
1-[4-[1-(4-pyrrolidin-1-ylphenyl)prop-1-enyl]phenyl]pyrrolidine
CID 14343976
1-(4-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanone
CID 75486984

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine?
The IUPAC name of 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine (CID 171111965) is 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine.
What is the SMILES notation for 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine?
The canonical SMILES for 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine?
The InChIKey is YDTQCSXDTXTVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BFNO2/c1-15(18(22)21-24-19(2,3)20(4,5)25-21)16-9-11-17(12-10-16)23-13-7-6-8-14-23/h9-12H,6-8,13-14H2,1-5H3.
What are the key properties of 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine?
1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine has a molecular weight of 345.27 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]piperidine is sourced from PubChem (CID 171111965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).