[4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid

C14H20BFO3 — CID 65203571

IUPAC[4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid
SMILESCCC1CCC(Oc2ccc(B(O)O)c(F)c2)CC1
InChIInChI=1S/C14H20BFO3/c1-2-10-3-5-11(6-4-10)19-12-7-8-13(15(17)18)14(16)9-12/h7-11,17-18H,2-6H2,1H3
InChIKeyBMWUTMPFSJCGTJ-UHFFFAOYSA-N
MW266.12 g/mol
LogP1.85
Rot. Bonds4

About [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid

[4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid (PubChem CID 65203571) has the molecular formula C14H20BFO3 and a molecular weight of 266.12 g/mol. Its IUPAC name is [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid
PubChem CID65203571
Molecular FormulaC14H20BFO3
Molecular Weight266.12 g/mol
Exact Mass266.15
IUPAC Name[4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid
SMILESCCC1CCC(Oc2ccc(B(O)O)c(F)c2)CC1
InChIInChI=1S/C14H20BFO3/c1-2-10-3-5-11(6-4-10)19-12-7-8-13(15(17)18)14(16)9-12/h7-11,17-18H,2-6H2,1H3
InChIKeyBMWUTMPFSJCGTJ-UHFFFAOYSA-N
XLogP1.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
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 [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid?
The IUPAC name of [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid (CID 65203571) is [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid is CCC1CCC(Oc2ccc(B(O)O)c(F)c2)CC1.
What is the InChIKey of [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid?
The InChIKey is BMWUTMPFSJCGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO3/c1-2-10-3-5-11(6-4-10)19-12-7-8-13(15(17)18)14(16)9-12/h7-11,17-18H,2-6H2,1H3.
What are the key properties of [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid?
[4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid has a molecular weight of 266.12 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 [4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid is sourced from PubChem (CID 65203571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).