[4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid

C13H19BFNO2 — CID 23570749

IUPAC[4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CO)(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H19BFNO2/c1-14(18)16-8-6-13(10-17,7-9-16)11-2-4-12(15)5-3-11/h2-5,17-18H,6-10H2,1H3
InChIKeyNAKIXZAURSAKBH-UHFFFAOYSA-N
MW251.11 g/mol
LogP1.26
Rot. Bonds3

About [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid

[4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid (PubChem CID 23570749) has the molecular formula C13H19BFNO2 and a molecular weight of 251.11 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid
PubChem CID23570749
Molecular FormulaC13H19BFNO2
Molecular Weight251.11 g/mol
Exact Mass251.15
IUPAC Name[4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CO)(c2ccc(F)cc2)CC1
InChIInChI=1S/C13H19BFNO2/c1-14(18)16-8-6-13(10-17,7-9-16)11-2-4-12(15)5-3-11/h2-5,17-18H,6-10H2,1H3
InChIKeyNAKIXZAURSAKBH-UHFFFAOYSA-N
XLogP1.26
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.26
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-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid (CID 23570749) is [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(CO)(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid?
The InChIKey is NAKIXZAURSAKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BFNO2/c1-14(18)16-8-6-13(10-17,7-9-16)11-2-4-12(15)5-3-11/h2-5,17-18H,6-10H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid?
[4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid has a molecular weight of 251.11 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-(hydroxymethyl)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 23570749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).