[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid

C14H23BFNO2 — CID 55009091

IUPAC[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid
SMILESCC(N(C)Cc1ccc(F)c(B(O)O)c1)C(C)(C)C
InChIInChI=1S/C14H23BFNO2/c1-10(14(2,3)4)17(5)9-11-6-7-13(16)12(8-11)15(18)19/h6-8,10,18-19H,9H2,1-5H3
InChIKeyCNICURDUCOIGAU-UHFFFAOYSA-N
MW267.15 g/mol
LogP1.37
Rot. Bonds4

About [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid

[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid (PubChem CID 55009091) has the molecular formula C14H23BFNO2 and a molecular weight of 267.15 g/mol. Its IUPAC name is [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid
PubChem CID55009091
Molecular FormulaC14H23BFNO2
Molecular Weight267.15 g/mol
Exact Mass267.18
IUPAC Name[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid
SMILESCC(N(C)Cc1ccc(F)c(B(O)O)c1)C(C)(C)C
InChIInChI=1S/C14H23BFNO2/c1-10(14(2,3)4)17(5)9-11-6-7-13(16)12(8-11)15(18)19/h6-8,10,18-19H,9H2,1-5H3
InChIKeyCNICURDUCOIGAU-UHFFFAOYSA-N
XLogP1.37
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.15
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 79489167
[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid
CID 55000677
[2-fluoro-5-(3-methylbutan-2-ylsulfanylmethyl)phenyl]boronic acid
CID 107754366
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137602
4-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzenecarboximidamide
CID 55010658
2-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenol
CID 107693926
[2-fluoro-5-(3-methylbutoxymethyl)phenyl]boronic acid
CID 54971119
3-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]benzonitrile
CID 54942878
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
N,3,3-trimethyl-N-[[4-[2-(methylamino)ethyl]phenyl]methyl]butan-2-amine
CID 105347221
N-[(3-bromo-4-fluorophenyl)methyl]-N,3-dimethylbutan-2-amine
CID 55138167

Frequently Asked Questions

What is the IUPAC name of [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid (CID 55009091) is [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid is CC(N(C)Cc1ccc(F)c(B(O)O)c1)C(C)(C)C.
What is the InChIKey of [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid?
The InChIKey is CNICURDUCOIGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BFNO2/c1-10(14(2,3)4)17(5)9-11-6-7-13(16)12(8-11)15(18)19/h6-8,10,18-19H,9H2,1-5H3.
What are the key properties of [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid?
[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid has a molecular weight of 267.15 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 55009091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).