[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid

C11H13BF4O4 — CID 65203771

IUPAC[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
SMILESOB(O)c1ccc(OCCCOCC(F)(F)F)cc1F
InChIInChI=1S/C11H13BF4O4/c13-10-6-8(2-3-9(10)12(17)18)20-5-1-4-19-7-11(14,15)16/h2-3,6,17-18H,1,4-5,7H2
InChIKeyVLYCYUFLGNPOOP-UHFFFAOYSA-N
MW296.02 g/mol
LogP0.85
Rot. Bonds7

About [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid

[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid (PubChem CID 65203771) has the molecular formula C11H13BF4O4 and a molecular weight of 296.02 g/mol. Its IUPAC name is [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
PubChem CID65203771
Molecular FormulaC11H13BF4O4
Molecular Weight296.02 g/mol
Exact Mass296.08
IUPAC Name[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
SMILESOB(O)c1ccc(OCCCOCC(F)(F)F)cc1F
InChIInChI=1S/C11H13BF4O4/c13-10-6-8(2-3-9(10)12(17)18)20-5-1-4-19-7-11(14,15)16/h2-3,6,17-18H,1,4-5,7H2
InChIKeyVLYCYUFLGNPOOP-UHFFFAOYSA-N
XLogP0.85
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.02
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluoro-4-nonoxyphenyl)boronic acid
CID 23005431
[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
CID 114525791
1-[2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]ethanol
CID 107719630
[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
CID 106726786
1-tert-butyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 64765867
1-bromo-2-fluoro-4-[2-(2,2,2-trifluoroethoxy)ethoxy]benzene
CID 65202998
1-propan-2-yl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 64766053
[4-(cyclopentylmethoxy)-2-fluorophenyl]boronic acid
CID 65203320
2-chloro-N'-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 102724450
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]propan-2-ol
CID 115495880
[2-chloro-4-(3-ethoxypropoxy)phenyl]boronic acid
CID 131400415
1-[4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 61491408

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid?
The IUPAC name of [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid (CID 65203771) is [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid?
The canonical SMILES for [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid is OB(O)c1ccc(OCCCOCC(F)(F)F)cc1F.
What is the InChIKey of [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid?
The InChIKey is VLYCYUFLGNPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BF4O4/c13-10-6-8(2-3-9(10)12(17)18)20-5-1-4-19-7-11(14,15)16/h2-3,6,17-18H,1,4-5,7H2.
What are the key properties of [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid?
[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid has a molecular weight of 296.02 g/mol, XLogP of 0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid is sourced from PubChem (CID 65203771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).