[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid

C15H23BFNO2 — CID 79710285

IUPAC[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid
SMILESCC1CCCCC1N(C)Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C15H23BFNO2/c1-11-5-3-4-6-15(11)18(2)10-12-7-13(16(19)20)9-14(17)8-12/h7-9,11,15,19-20H,3-6,10H2,1-2H3
InChIKeyZMAAFWPOOLFIBV-UHFFFAOYSA-N
MW279.16 g/mol
LogP1.52
Rot. Bonds4

About [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid

[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid (PubChem CID 79710285) has the molecular formula C15H23BFNO2 and a molecular weight of 279.16 g/mol. Its IUPAC name is [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid
PubChem CID79710285
Molecular FormulaC15H23BFNO2
Molecular Weight279.16 g/mol
Exact Mass279.18
IUPAC Name[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid
SMILESCC1CCCCC1N(C)Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C15H23BFNO2/c1-11-5-3-4-6-15(11)18(2)10-12-7-13(16(19)20)9-14(17)8-12/h7-9,11,15,19-20H,3-6,10H2,1-2H3
InChIKeyZMAAFWPOOLFIBV-UHFFFAOYSA-N
XLogP1.52
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.16
LogP ≤ 51.52
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-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid (CID 79710285) is [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid is CC1CCCCC1N(C)Cc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid?
The InChIKey is ZMAAFWPOOLFIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BFNO2/c1-11-5-3-4-6-15(11)18(2)10-12-7-13(16(19)20)9-14(17)8-12/h7-9,11,15,19-20H,3-6,10H2,1-2H3.
What are the key properties of [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid?
[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid has a molecular weight of 279.16 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 79710285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).