(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid

C11H16BFO3 — CID 114674666

IUPAC(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid
SMILESCCC(CC)Oc1cc(B(O)O)ccc1F
InChIInChI=1S/C11H16BFO3/c1-3-9(4-2)16-11-7-8(12(14)15)5-6-10(11)13/h5-7,9,14-15H,3-4H2,1-2H3
InChIKeyGRVOCTVPYPOYQE-UHFFFAOYSA-N
MW226.06 g/mol
LogP1.07
Rot. Bonds5

About (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid

(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid (PubChem CID 114674666) has the molecular formula C11H16BFO3 and a molecular weight of 226.06 g/mol. Its IUPAC name is (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid.

Molecular Properties

Compound Name(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid
PubChem CID114674666
Molecular FormulaC11H16BFO3
Molecular Weight226.06 g/mol
Exact Mass226.12
IUPAC Name(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid
SMILESCCC(CC)Oc1cc(B(O)O)ccc1F
InChIInChI=1S/C11H16BFO3/c1-3-9(4-2)16-11-7-8(12(14)15)5-6-10(11)13/h5-7,9,14-15H,3-4H2,1-2H3
InChIKeyGRVOCTVPYPOYQE-UHFFFAOYSA-N
XLogP1.07
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.06
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
(3-but-3-en-2-yloxy-4-fluorophenyl)boronic acid
CID 114674548
[4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid
CID 68875202
(4-pentan-3-yloxyphenyl)boronic acid
CID 58007662
[4-fluoro-3-(2-methylidenebutoxy)phenyl]boronic acid
CID 114674680
(4-fluoro-3-prop-2-enoxyphenyl)boronic acid
CID 114674576
[4-(4-pentan-3-yloxyphenyl)phenyl]boronic acid
CID 46739069
(3-borono-4-fluorophenyl)boronic acid
CID 150550580
[3-[(3,4-dimethylphenyl)methoxy]-4-fluorophenyl]boronic acid
CID 114674618
[3-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616651
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
[4-fluoro-3-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674718

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid?
The IUPAC name of (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid (CID 114674666) is (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid.
What is the SMILES notation for (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid?
The canonical SMILES for (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid is CCC(CC)Oc1cc(B(O)O)ccc1F.
What is the InChIKey of (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid?
The InChIKey is GRVOCTVPYPOYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BFO3/c1-3-9(4-2)16-11-7-8(12(14)15)5-6-10(11)13/h5-7,9,14-15H,3-4H2,1-2H3.
What are the key properties of (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid?
(4-fluoro-3-pentan-3-yloxyphenyl)boronic acid has a molecular weight of 226.06 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-pentan-3-yloxyphenyl)boronic acid is sourced from PubChem (CID 114674666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).