[2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid

C10H13BF2O2 — CID 16720215

IUPAC[2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid
SMILESCC(C)Cc1ccc(B(O)O)c(F)c1F
InChIInChI=1S/C10H13BF2O2/c1-6(2)5-7-3-4-8(11(14)15)10(13)9(7)12/h3-4,6,14-15H,5H2,1-2H3
InChIKeyPDESVWACSZRITB-UHFFFAOYSA-N
MW214.02 g/mol
LogP0.84
Rot. Bonds3

About [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid

[2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid (PubChem CID 16720215) has the molecular formula C10H13BF2O2 and a molecular weight of 214.02 g/mol. Its IUPAC name is [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid
PubChem CID16720215
Molecular FormulaC10H13BF2O2
Molecular Weight214.02 g/mol
Exact Mass214.10
IUPAC Name[2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid
SMILESCC(C)Cc1ccc(B(O)O)c(F)c1F
InChIInChI=1S/C10H13BF2O2/c1-6(2)5-7-3-4-8(11(14)15)10(13)9(7)12/h3-4,6,14-15H,5H2,1-2H3
InChIKeyPDESVWACSZRITB-UHFFFAOYSA-N
XLogP0.84
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.02
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenylethane Boronic Acid
CID 65389
Tolylboronic acid
CID 79799
1,1'-Biphenyl-4-yl-boronic acid
CID 151253
(3-Phenylphenyl)boronic acid
CID 2734315
3-(Trifluoromethyl)phenylboronic acid
CID 2734388
4-(Trifluoromethyl)phenylboronic acid
CID 2734389
B-(4-Nonylphenyl)boronic acid
CID 4589192
Boronic acid, (4-ethylphenyl)-
CID 2734352
4-Butylphenylboronic acid
CID 4100860
2-(Trifluoromethyl)benzeneboronic acid
CID 2734387
Biphenyl-2-boronic acid
CID 4589187
3-Fluoro-4-methylbenzeneboronic acid
CID 2782674

Frequently Asked Questions

What is the IUPAC name of [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid?
The IUPAC name of [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid (CID 16720215) is [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid.
What is the SMILES notation for [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid?
The canonical SMILES for [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid is CC(C)Cc1ccc(B(O)O)c(F)c1F.
What is the InChIKey of [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid?
The InChIKey is PDESVWACSZRITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BF2O2/c1-6(2)5-7-3-4-8(11(14)15)10(13)9(7)12/h3-4,6,14-15H,5H2,1-2H3.
What are the key properties of [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid?
[2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid has a molecular weight of 214.02 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-difluoro-4-(2-methylpropyl)phenyl]boronic acid is sourced from PubChem (CID 16720215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).