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

C15H22BFO3 — CID 114341873

IUPAC[2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid
SMILESCC1(C)CCC(OCc2ccc(F)cc2B(O)O)CC1
InChIInChI=1S/C15H22BFO3/c1-15(2)7-5-13(6-8-15)20-10-11-3-4-12(17)9-14(11)16(18)19/h3-4,9,13,18-19H,5-8,10H2,1-2H3
InChIKeyVSFIBRCCHNGFRG-UHFFFAOYSA-N
MW280.15 g/mol
LogP1.99
Rot. Bonds4

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

[2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid (PubChem CID 114341873) has the molecular formula C15H22BFO3 and a molecular weight of 280.15 g/mol. Its IUPAC name is [2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid
PubChem CID114341873
Molecular FormulaC15H22BFO3
Molecular Weight280.15 g/mol
Exact Mass280.16
IUPAC Name[2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid
SMILESCC1(C)CCC(OCc2ccc(F)cc2B(O)O)CC1
InChIInChI=1S/C15H22BFO3/c1-15(2)7-5-13(6-8-15)20-10-11-3-4-12(17)9-14(11)16(18)19/h3-4,9,13,18-19H,5-8,10H2,1-2H3
InChIKeyVSFIBRCCHNGFRG-UHFFFAOYSA-N
XLogP1.99
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 ≤ 51.99
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-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid?
The IUPAC name of [2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid (CID 114341873) is [2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid.
What is the SMILES notation for [2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid?
The canonical SMILES for [2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid is CC1(C)CCC(OCc2ccc(F)cc2B(O)O)CC1.
What is the InChIKey of [2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid?
The InChIKey is VSFIBRCCHNGFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BFO3/c1-15(2)7-5-13(6-8-15)20-10-11-3-4-12(17)9-14(11)16(18)19/h3-4,9,13,18-19H,5-8,10H2,1-2H3.
What are the key properties of [2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid?
[2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid has a molecular weight of 280.15 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid is sourced from PubChem (CID 114341873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).