[4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid

C16H28BFO3Si — CID 66692124

IUPAC[4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid
SMILESCC(C)[Si](OCc1cc(F)ccc1B(O)O)(C(C)C)C(C)C
InChIInChI=1S/C16H28BFO3Si/c1-11(2)22(12(3)4,13(5)6)21-10-14-9-15(18)7-8-16(14)17(19)20/h7-9,11-13,19-20H,10H2,1-6H3
InChIKeyUTCXJLROIZMSEK-UHFFFAOYSA-N
MW326.29 g/mol
LogP3.20
Rot. Bonds7

About [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid

[4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid (PubChem CID 66692124) has the molecular formula C16H28BFO3Si and a molecular weight of 326.29 g/mol. Its IUPAC name is [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid
PubChem CID66692124
Molecular FormulaC16H28BFO3Si
Molecular Weight326.29 g/mol
Exact Mass326.19
IUPAC Name[4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid
SMILESCC(C)[Si](OCc1cc(F)ccc1B(O)O)(C(C)C)C(C)C
InChIInChI=1S/C16H28BFO3Si/c1-11(2)22(12(3)4,13(5)6)21-10-14-9-15(18)7-8-16(14)17(19)20/h7-9,11-13,19-20H,10H2,1-6H3
InChIKeyUTCXJLROIZMSEK-UHFFFAOYSA-N
XLogP3.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 53.20
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

(2-ethyl-4-fluorophenyl)boronic acid
CID 90206315
[4-fluoro-2-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
CID 91758876
[2-(aminomethyl)-4-fluorophenyl]boronic acid;hydrochloride
CID 44886926
(2-bromo-5-fluorophenyl)methanol;[4-fluoro-2-(hydroxymethyl)phenyl]boronic acid
CID 161123458
[2-[[di(propan-2-yl)amino]methyl]-5-fluorophenyl]boronic acid
CID 53216526
[2-[(2-chloro-5-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 102616648
[2-[(2,5-difluorophenoxy)methyl]-4-methoxyphenyl]boronic acid
CID 65327596
(4-fluoro-2-methylsulfanylphenyl)boronic acid
CID 53216523
(2-amino-4-fluorophenyl)boronic acid
CID 68784088
[2-[(5-chloro-2-fluorophenyl)methoxy]-4-fluorophenyl]boronic acid
CID 103047110
1,4-difluoro-2-(propan-2-yloxymethyl)benzene
CID 58479340
[2-[(4,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]boronic acid
CID 114341873

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid?
The IUPAC name of [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid (CID 66692124) is [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid?
The canonical SMILES for [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid is CC(C)[Si](OCc1cc(F)ccc1B(O)O)(C(C)C)C(C)C.
What is the InChIKey of [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid?
The InChIKey is UTCXJLROIZMSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BFO3Si/c1-11(2)22(12(3)4,13(5)6)21-10-14-9-15(18)7-8-16(14)17(19)20/h7-9,11-13,19-20H,10H2,1-6H3.
What are the key properties of [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid?
[4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid has a molecular weight of 326.29 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-2-[tri(propan-2-yl)silyloxymethyl]phenyl]boronic acid is sourced from PubChem (CID 66692124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).