[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid

C12H17BFNO2S — CID 79710646

IUPAC[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1cc(F)cc(B(O)O)c1)C1CCSC1
InChIInChI=1S/C12H17BFNO2S/c1-15(12-2-3-18-8-12)7-9-4-10(13(16)17)6-11(14)5-9/h4-6,12,16-17H,2-3,7-8H2,1H3
InChIKeyBIIMGEGSVIPUTI-UHFFFAOYSA-N
MW269.15 g/mol
LogP0.44
Rot. Bonds4

About [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid

[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid (PubChem CID 79710646) has the molecular formula C12H17BFNO2S and a molecular weight of 269.15 g/mol. Its IUPAC name is [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid
PubChem CID79710646
Molecular FormulaC12H17BFNO2S
Molecular Weight269.15 g/mol
Exact Mass269.11
IUPAC Name[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid
SMILESCN(Cc1cc(F)cc(B(O)O)c1)C1CCSC1
InChIInChI=1S/C12H17BFNO2S/c1-15(12-2-3-18-8-12)7-9-4-10(13(16)17)6-11(14)5-9/h4-6,12,16-17H,2-3,7-8H2,1H3
InChIKeyBIIMGEGSVIPUTI-UHFFFAOYSA-N
XLogP0.44
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl]-N-methylthiolan-3-amine
CID 79706616
[3-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]boronic acid
CID 79710285
[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-[[bis(cyclopropylmethyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79706933
[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]boronic acid
CID 79710128
N-[[4-(aminomethyl)phenyl]methyl]-N-methylthiolan-3-amine
CID 43296812
2-fluoro-5-[[methyl-[(3S)-thiolan-3-yl]amino]methyl]benzonitrile
CID 97093601
[2-methyl-4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]methanol
CID 130215315
[3-[[butan-2-yl(methyl)amino]methyl]-5-fluorophenyl]boronic acid
CID 79710876
[3-fluoro-5-[[methyl(4-methylpentan-2-yl)amino]methyl]phenyl]boronic acid
CID 79710580
N-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-N-methylthiolan-3-amine
CID 84591837

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid (CID 79710646) is [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid is CN(Cc1cc(F)cc(B(O)O)c1)C1CCSC1.
What is the InChIKey of [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is BIIMGEGSVIPUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BFNO2S/c1-15(12-2-3-18-8-12)7-9-4-10(13(16)17)6-11(14)5-9/h4-6,12,16-17H,2-3,7-8H2,1H3.
What are the key properties of [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid?
[3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 269.15 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[methyl(thiolan-3-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 79710646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).