[2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid

C12H16BFO3 — CID 142900003

IUPAC[2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid
SMILESCC1CCC(c2ccc(B(O)O)c(F)c2)OC1
InChIInChI=1S/C12H16BFO3/c1-8-2-5-12(17-7-8)9-3-4-10(13(15)16)11(14)6-9/h3-4,6,8,12,15-16H,2,5,7H2,1H3
InChIKeyZRJOXRZRXAQDFT-UHFFFAOYSA-N
MW238.07 g/mol
LogP0.99
Rot. Bonds2

About [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid

[2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid (PubChem CID 142900003) has the molecular formula C12H16BFO3 and a molecular weight of 238.07 g/mol. Its IUPAC name is [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid
PubChem CID142900003
Molecular FormulaC12H16BFO3
Molecular Weight238.07 g/mol
Exact Mass238.12
IUPAC Name[2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid
SMILESCC1CCC(c2ccc(B(O)O)c(F)c2)OC1
InChIInChI=1S/C12H16BFO3/c1-8-2-5-12(17-7-8)9-3-4-10(13(15)16)11(14)6-9/h3-4,6,8,12,15-16H,2,5,7H2,1H3
InChIKeyZRJOXRZRXAQDFT-UHFFFAOYSA-N
XLogP0.99
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.07
LogP ≤ 50.99
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 [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid (CID 142900003) is [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid is CC1CCC(c2ccc(B(O)O)c(F)c2)OC1.
What is the InChIKey of [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid?
The InChIKey is ZRJOXRZRXAQDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BFO3/c1-8-2-5-12(17-7-8)9-3-4-10(13(15)16)11(14)6-9/h3-4,6,8,12,15-16H,2,5,7H2,1H3.
What are the key properties of [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid?
[2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid has a molecular weight of 238.07 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(5-methyloxan-2-yl)phenyl]boronic acid is sourced from PubChem (CID 142900003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).