(3-cycloheptyloxy-4-fluorophenyl)boronic acid

C13H18BFO3 — CID 114674835

IUPAC(3-cycloheptyloxy-4-fluorophenyl)boronic acid
SMILESOB(O)c1ccc(F)c(OC2CCCCCC2)c1
InChIInChI=1S/C13H18BFO3/c15-12-8-7-10(14(16)17)9-13(12)18-11-5-3-1-2-4-6-11/h7-9,11,16-17H,1-6H2
InChIKeyJXWCLAXELASYTN-UHFFFAOYSA-N
MW252.09 g/mol
LogP1.61
Rot. Bonds3

About (3-cycloheptyloxy-4-fluorophenyl)boronic acid

(3-cycloheptyloxy-4-fluorophenyl)boronic acid (PubChem CID 114674835) has the molecular formula C13H18BFO3 and a molecular weight of 252.09 g/mol. Its IUPAC name is (3-cycloheptyloxy-4-fluorophenyl)boronic acid.

Molecular Properties

Compound Name(3-cycloheptyloxy-4-fluorophenyl)boronic acid
PubChem CID114674835
Molecular FormulaC13H18BFO3
Molecular Weight252.09 g/mol
Exact Mass252.13
IUPAC Name(3-cycloheptyloxy-4-fluorophenyl)boronic acid
SMILESOB(O)c1ccc(F)c(OC2CCCCCC2)c1
InChIInChI=1S/C13H18BFO3/c15-12-8-7-10(14(16)17)9-13(12)18-11-5-3-1-2-4-6-11/h7-9,11,16-17H,1-6H2
InChIKeyJXWCLAXELASYTN-UHFFFAOYSA-N
XLogP1.61
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 51.61
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-cycloheptyloxy-4-fluorophenyl)boronic acid?
The IUPAC name of (3-cycloheptyloxy-4-fluorophenyl)boronic acid (CID 114674835) is (3-cycloheptyloxy-4-fluorophenyl)boronic acid.
What is the SMILES notation for (3-cycloheptyloxy-4-fluorophenyl)boronic acid?
The canonical SMILES for (3-cycloheptyloxy-4-fluorophenyl)boronic acid is OB(O)c1ccc(F)c(OC2CCCCCC2)c1.
What is the InChIKey of (3-cycloheptyloxy-4-fluorophenyl)boronic acid?
The InChIKey is JXWCLAXELASYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BFO3/c15-12-8-7-10(14(16)17)9-13(12)18-11-5-3-1-2-4-6-11/h7-9,11,16-17H,1-6H2.
What are the key properties of (3-cycloheptyloxy-4-fluorophenyl)boronic acid?
(3-cycloheptyloxy-4-fluorophenyl)boronic acid has a molecular weight of 252.09 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cycloheptyloxy-4-fluorophenyl)boronic acid is sourced from PubChem (CID 114674835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).