[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid

C11H14BFO3 — CID 114674680

IUPAC[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid
SMILESC=C(CC)COc1cc(B(O)O)ccc1F
InChIInChI=1S/C11H14BFO3/c1-3-8(2)7-16-11-6-9(12(14)15)4-5-10(11)13/h4-6,14-15H,2-3,7H2,1H3
InChIKeyBDCMMPLBGAZUSA-UHFFFAOYSA-N
MW224.04 g/mol
LogP0.85
Rot. Bonds5

About [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid

[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid (PubChem CID 114674680) has the molecular formula C11H14BFO3 and a molecular weight of 224.04 g/mol. Its IUPAC name is [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid
PubChem CID114674680
Molecular FormulaC11H14BFO3
Molecular Weight224.04 g/mol
Exact Mass224.10
IUPAC Name[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid
SMILESC=C(CC)COc1cc(B(O)O)ccc1F
InChIInChI=1S/C11H14BFO3/c1-3-8(2)7-16-11-6-9(12(14)15)4-5-10(11)13/h4-6,14-15H,2-3,7H2,1H3
InChIKeyBDCMMPLBGAZUSA-UHFFFAOYSA-N
XLogP0.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.04
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-fluoro-3-(2-methylidenebutoxy)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-bromo-1-fluoro-2-(2-methylidenebutoxy)benzene
CID 114672615
(4-fluoro-3-prop-2-enoxyphenyl)boronic acid
CID 114674576
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid
CID 114674666
[3-fluoro-4-(2-methylidenebutoxy)phenyl]methanol
CID 107690695
[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674723
[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674618
(3-but-3-en-2-yloxy-4-fluorophenyl)boronic acid
CID 114674548
[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674718
2-[(2-fluoro-5-methylphenoxy)methyl]prop-2-en-1-amine
CID 103067314
4-chloro-2-(2-methylidenebutoxy)benzoic acid
CID 66046369
[5-chloro-2-(2-methylidenebutoxy)phenyl]methanamine
CID 66046375

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid?
The IUPAC name of [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid (CID 114674680) is [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid?
The canonical SMILES for [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid is C=C(CC)COc1cc(B(O)O)ccc1F.
What is the InChIKey of [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid?
The InChIKey is BDCMMPLBGAZUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BFO3/c1-3-8(2)7-16-11-6-9(12(14)15)4-5-10(11)13/h4-6,14-15H,2-3,7H2,1H3.
What are the key properties of [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid?
[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid has a molecular weight of 224.04 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid is sourced from PubChem (CID 114674680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).