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

C19H29BFNO2 — CID 169422720

IUPAC1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine
SMILESCC1CCCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1
InChIInChI=1S/C19H29BFNO2/c1-14-7-6-10-22(12-14)13-15-8-9-16(11-17(15)21)20-23-18(2,3)19(4,5)24-20/h8-9,11,14H,6-7,10,12-13H2,1-5H3
InChIKeyFPIWVMGKXDABEM-UHFFFAOYSA-N
MW333.26 g/mol
LogP3.36
Rot. Bonds3

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

1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine (PubChem CID 169422720) has the molecular formula C19H29BFNO2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine
PubChem CID169422720
Molecular FormulaC19H29BFNO2
Molecular Weight333.26 g/mol
Exact Mass333.23
IUPAC Name1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine
SMILESCC1CCCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1
InChIInChI=1S/C19H29BFNO2/c1-14-7-6-10-22(12-14)13-15-8-9-16(11-17(15)21)20-23-18(2,3)19(4,5)24-20/h8-9,11,14H,6-7,10,12-13H2,1-5H3
InChIKeyFPIWVMGKXDABEM-UHFFFAOYSA-N
XLogP3.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 53.36
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

4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylmorpholine
CID 169422723
tert-butyl N-[[1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 131743027
2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylpiperidin-1-yl)ethanone
CID 170456821
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667
1-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidin-3-amine
CID 140776998
2-methyl-4-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 169422693
3-fluoro-4-[(4-methylazepan-1-yl)methyl]aniline
CID 64769448
4-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-oxopiperazine-1-carboxylic acid
CID 174049415
N-[[4-fluoro-3-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-2-amine
CID 107453780
[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532134
N-[[3-fluoro-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methylideneamino]aniline
CID 169382048
4-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]morpholine
CID 59392786

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine?
The IUPAC name of 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine (CID 169422720) is 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine.
What is the SMILES notation for 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine?
The canonical SMILES for 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine is CC1CCCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2F)C1.
What is the InChIKey of 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine?
The InChIKey is FPIWVMGKXDABEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BFNO2/c1-14-7-6-10-22(12-14)13-15-8-9-16(11-17(15)21)20-23-18(2,3)19(4,5)24-20/h8-9,11,14H,6-7,10,12-13H2,1-5H3.
What are the key properties of 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine?
1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine has a molecular weight of 333.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methylpiperidine is sourced from PubChem (CID 169422720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).