[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid

C15H22BFO3 — CID 64745968

IUPAC[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid
SMILESCC1CCC(OCc2ccc(F)c(B(O)O)c2)CC1C
InChIInChI=1S/C15H22BFO3/c1-10-3-5-13(7-11(10)2)20-9-12-4-6-15(17)14(8-12)16(18)19/h4,6,8,10-11,13,18-19H,3,5,7,9H2,1-2H3
InChIKeyAWBNDXFVASCFKB-UHFFFAOYSA-N
MW280.15 g/mol
LogP1.85
Rot. Bonds4

About [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid

[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid (PubChem CID 64745968) has the molecular formula C15H22BFO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid
PubChem CID64745968
Molecular FormulaC15H22BFO3
Molecular Weight280.15 g/mol
Exact Mass280.16
IUPAC Name[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid
SMILESCC1CCC(OCc2ccc(F)c(B(O)O)c2)CC1C
InChIInChI=1S/C15H22BFO3/c1-10-3-5-13(7-11(10)2)20-9-12-4-6-15(17)14(8-12)16(18)19/h4,6,8,10-11,13,18-19H,3,5,7,9H2,1-2H3
InChIKeyAWBNDXFVASCFKB-UHFFFAOYSA-N
XLogP1.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 51.85
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 [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid?
The IUPAC name of [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid (CID 64745968) is [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid.
What is the SMILES notation for [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid?
The canonical SMILES for [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid is CC1CCC(OCc2ccc(F)c(B(O)O)c2)CC1C.
What is the InChIKey of [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid?
The InChIKey is AWBNDXFVASCFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFO3/c1-10-3-5-13(7-11(10)2)20-9-12-4-6-15(17)14(8-12)16(18)19/h4,6,8,10-11,13,18-19H,3,5,7,9H2,1-2H3.
What are the key properties of [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid?
[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid has a molecular weight of 280.15 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid is sourced from PubChem (CID 64745968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).