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

C15H23BFNO2 — CID 75487274

IUPACN-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C15H23BFNO2/c1-6-18-10-11-8-7-9-12(13(11)17)16-19-14(2,3)15(4,5)20-16/h7-9,18H,6,10H2,1-5H3
InChIKeyMSTYALNEJJATMO-UHFFFAOYSA-N
MW279.16 g/mol
LogP2.23
Rot. Bonds4

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

N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine (PubChem CID 75487274) has the molecular formula C15H23BFNO2 and a molecular weight of 279.16 g/mol. Its IUPAC name is N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
PubChem CID75487274
Molecular FormulaC15H23BFNO2
Molecular Weight279.16 g/mol
Exact Mass279.18
IUPAC NameN-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F
InChIInChI=1S/C15H23BFNO2/c1-6-18-10-11-8-7-9-12(13(11)17)16-19-14(2,3)15(4,5)20-16/h7-9,18H,6,10H2,1-5H3
InChIKeyMSTYALNEJJATMO-UHFFFAOYSA-N
XLogP2.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-fluoro-3-(methylsulfonylmethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86810536
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 130046624
N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanamide
CID 164648968
N-[[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 75487258
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
2-[2-(ethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661646
2-(7,8-difluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155630229
1,1-difluoro-N-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanesulfonamide
CID 164658412
N-[[2-[(2,3-difluorophenyl)methoxy]-3-fluorophenyl]methyl]ethanamine
CID 115953355
1-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 100913450

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine (CID 75487274) is N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine is CCNCc1cccc(B2OC(C)(C)C(C)(C)O2)c1F.
What is the InChIKey of N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine?
The InChIKey is MSTYALNEJJATMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFNO2/c1-6-18-10-11-8-7-9-12(13(11)17)16-19-14(2,3)15(4,5)20-16/h7-9,18H,6,10H2,1-5H3.
What are the key properties of N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine?
N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine has a molecular weight of 279.16 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 75487274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).