[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid

C13H18BFO4 — CID 114674517

IUPAC[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid
SMILESCC1(C)CCC(COc2cc(B(O)O)ccc2F)O1
InChIInChI=1S/C13H18BFO4/c1-13(2)6-5-10(19-13)8-18-12-7-9(14(16)17)3-4-11(12)15/h3-4,7,10,16-17H,5-6,8H2,1-2H3
InChIKeyBATIVSPGHPUFQV-UHFFFAOYSA-N
MW268.09 g/mol
LogP0.84
Rot. Bonds4

About [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid

[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid (PubChem CID 114674517) has the molecular formula C13H18BFO4 and a molecular weight of 268.09 g/mol. Its IUPAC name is [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid
PubChem CID114674517
Molecular FormulaC13H18BFO4
Molecular Weight268.09 g/mol
Exact Mass268.13
IUPAC Name[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid
SMILESCC1(C)CCC(COc2cc(B(O)O)ccc2F)O1
InChIInChI=1S/C13H18BFO4/c1-13(2)6-5-10(19-13)8-18-12-7-9(14(16)17)3-4-11(12)15/h3-4,7,10,16-17H,5-6,8H2,1-2H3
InChIKeyBATIVSPGHPUFQV-UHFFFAOYSA-N
XLogP0.84
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.09
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-fluorophenoxy)methyl]-2,2-dimethyloxolane
CID 116524396
5-[[4-chloro-2-(chloromethyl)phenoxy]methyl]-2,2-dimethyloxolane
CID 116522368
1-[4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686630
[2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-fluorophenyl]-trifluoroboranuide
CID 116522457
4-[(5,5-dimethyloxolan-2-yl)methoxy]-3-fluorobenzenesulfonamide
CID 116522475
[2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]-trifluoroboranuide
CID 116522447
1-[5-chloro-2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 116520800
5-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,2-dimethyloxolane
CID 116522401
2-[(5,5-dimethyloxolan-2-yl)methoxy]-5-methylaniline
CID 116520626
4-[(5,5-dimethyloxolan-2-yl)methoxy]-2-fluorobenzenecarbothioamide
CID 116521867
2,2-dimethyl-5-(naphthalen-1-yloxymethyl)oxolane
CID 116524402
2-[2-[(5,5-dimethyloxolan-2-yl)methoxy]phenyl]ethanol
CID 107713050

Frequently Asked Questions

What is the IUPAC name of [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid?
The IUPAC name of [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid (CID 114674517) is [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid.
What is the SMILES notation for [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid?
The canonical SMILES for [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid is CC1(C)CCC(COc2cc(B(O)O)ccc2F)O1.
What is the InChIKey of [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid?
The InChIKey is BATIVSPGHPUFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BFO4/c1-13(2)6-5-10(19-13)8-18-12-7-9(14(16)17)3-4-11(12)15/h3-4,7,10,16-17H,5-6,8H2,1-2H3.
What are the key properties of [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid?
[3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid has a molecular weight of 268.09 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5,5-dimethyloxolan-2-yl)methoxy]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 114674517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).