[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid

C14H23BFNO2 — CID 79710580

IUPAC[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCC(C)CC(C)N(C)Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C14H23BFNO2/c1-10(2)5-11(3)17(4)9-12-6-13(15(18)19)8-14(16)7-12/h6-8,10-11,18-19H,5,9H2,1-4H3
InChIKeyAHMZUTQPDIEUTR-UHFFFAOYSA-N
MW267.15 g/mol
LogP1.37
Rot. Bonds6

About [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid

[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 79710580) has the molecular formula C14H23BFNO2 and a molecular weight of 267.15 g/mol. Its IUPAC name is [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID79710580
Molecular FormulaC14H23BFNO2
Molecular Weight267.15 g/mol
Exact Mass267.18
IUPAC Name[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCC(C)CC(C)N(C)Cc1cc(F)cc(B(O)O)c1
InChIInChI=1S/C14H23BFNO2/c1-10(2)5-11(3)17(4)9-12-6-13(15(18)19)8-14(16)7-12/h6-8,10-11,18-19H,5,9H2,1-4H3
InChIKeyAHMZUTQPDIEUTR-UHFFFAOYSA-N
XLogP1.37
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79710876
[3-fluoro-5-[[methyl-[(4-methylphenyl)methyl]amino]methyl]phenyl]boronic acid
CID 79699986
[3-fluoro-5-[(4-fluoro-N-methylanilino)methyl]phenyl]boronic acid
CID 79710210
[3-fluoro-5-[[2-methoxyethyl(propan-2-yl)amino]methyl]phenyl]boronic acid
CID 82961102
[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid
CID 79710128
[3-(ethylsulfanylmethyl)-5-fluorophenyl]boronic acid
CID 79705650
3-N-[(3,5-difluorophenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 105402870
[4-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]methanol
CID 112631174
[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid
CID 79710285
[3-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79706933
[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid
CID 79710646
[3-fluoro-5-(octan-2-yloxymethyl)phenyl]boronic acid
CID 79705840

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid (CID 79710580) is [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid is CC(C)CC(C)N(C)Cc1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is AHMZUTQPDIEUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BFNO2/c1-10(2)5-11(3)17(4)9-12-6-13(15(18)19)8-14(16)7-12/h6-8,10-11,18-19H,5,9H2,1-4H3.
What are the key properties of [3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid?
[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 267.15 g/mol, XLogP of 1.37, 6 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-methylpentan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 79710580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).