[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid

C16H19BFNO2 — CID 79699986

IUPAC[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
SMILESCc1ccc(CN(C)Cc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C16H19BFNO2/c1-12-3-5-13(6-4-12)10-19(2)11-14-7-15(17(20)21)9-16(18)8-14/h3-9,20-21H,10-11H2,1-2H3
InChIKeyMEGIKEKLVDDSLF-UHFFFAOYSA-N
MW287.14 g/mol
LogP1.45
Rot. Bonds5

About [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid

[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid (PubChem CID 79699986) has the molecular formula C16H19BFNO2 and a molecular weight of 287.14 g/mol. Its IUPAC name is [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
PubChem CID79699986
Molecular FormulaC16H19BFNO2
Molecular Weight287.14 g/mol
Exact Mass287.15
IUPAC Name[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
SMILESCc1ccc(CN(C)Cc2cc(F)cc(B(O)O)c2)cc1
InChIInChI=1S/C16H19BFNO2/c1-12-3-5-13(6-4-12)10-19(2)11-14-7-15(17(20)21)9-16(18)8-14/h3-9,20-21H,10-11H2,1-2H3
InChIKeyMEGIKEKLVDDSLF-UHFFFAOYSA-N
XLogP1.45
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.14
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid (CID 79699986) is [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid is Cc1ccc(CN(C)Cc2cc(F)cc(B(O)O)c2)cc1.
What is the InChIKey of [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid?
The InChIKey is MEGIKEKLVDDSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFNO2/c1-12-3-5-13(6-4-12)10-19(2)11-14-7-15(17(20)21)9-16(18)8-14/h3-9,20-21H,10-11H2,1-2H3.
What are the key properties of [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid?
[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid has a molecular weight of 287.14 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 79699986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).