[3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid

C13H12BFO3 — CID 74892150

IUPAC[3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid
SMILESOB(O)c1cccc(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H12BFO3/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h1-8,13,16-18H
InChIKeyUFILTVUOKUKUTP-UHFFFAOYSA-N
MW246.05 g/mol
LogP0.59
Rot. Bonds3

About [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid

[3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid (PubChem CID 74892150) has the molecular formula C13H12BFO3 and a molecular weight of 246.05 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid
PubChem CID74892150
Molecular FormulaC13H12BFO3
Molecular Weight246.05 g/mol
Exact Mass246.09
IUPAC Name[3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid
SMILESOB(O)c1cccc(C(O)c2ccc(F)cc2)c1
InChIInChI=1S/C13H12BFO3/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h1-8,13,16-18H
InChIKeyUFILTVUOKUKUTP-UHFFFAOYSA-N
XLogP0.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-fluorophenyl)-(3-iodophenyl)methanol
CID 61099687
[4-[(R)-hydroxy(phenyl)methyl]phenyl]boronic acid
CID 99773321
(S)-(3-fluorophenyl)-(4-methoxyphenyl)methanol
CID 7154378
(4-fluorophenyl)-[3-(trifluoromethoxy)phenyl]methanol
CID 62917572
(4-fluoro-3,5-dimethylphenyl)-(3-fluorophenyl)methanol
CID 65296831
(R)-(3,4-dichlorophenyl)-(3-fluorophenyl)methanol
CID 7153378
(S)-[3-[(R)-hydroxy(phenyl)methyl]phenyl]-phenylmethanol
CID 92542470
(4-fluorophenyl)-(1H-indol-5-yl)methanol
CID 81444818
(R)-(3,5-dimethylphenyl)-(4-fluorophenyl)methanol
CID 7154269
(3,5-dibromophenyl)-(3-fluorophenyl)methanol
CID 107978141
(3-chloro-4-methoxyphenyl)-(3-fluorophenyl)methanol
CID 61101567
(R)-(3-chloro-5-fluorophenyl)-(3-fluorophenyl)methanol
CID 7146499

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid?
The IUPAC name of [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid (CID 74892150) is [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid?
The canonical SMILES for [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid is OB(O)c1cccc(C(O)c2ccc(F)cc2)c1.
What is the InChIKey of [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid?
The InChIKey is UFILTVUOKUKUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BFO3/c15-12-6-4-9(5-7-12)13(16)10-2-1-3-11(8-10)14(17)18/h1-8,13,16-18H.
What are the key properties of [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid?
[3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid has a molecular weight of 246.05 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)-hydroxymethyl]phenyl]boronic acid is sourced from PubChem (CID 74892150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).