[4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid

C12H16BF3O3 — CID 119094942

IUPAC[4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid
SMILESCCCCCC(F)(F)Oc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C12H16BF3O3/c1-2-3-4-7-12(15,16)19-9-5-6-10(13(17)18)11(14)8-9/h5-6,8,17-18H,2-4,7H2,1H3
InChIKeyMFDOWFGIXXFEQT-UHFFFAOYSA-N
MW276.06 g/mol
LogP2.06
Rot. Bonds7

About [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid

[4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid (PubChem CID 119094942) has the molecular formula C12H16BF3O3 and a molecular weight of 276.06 g/mol. Its IUPAC name is [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid
PubChem CID119094942
Molecular FormulaC12H16BF3O3
Molecular Weight276.06 g/mol
Exact Mass276.11
IUPAC Name[4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid
SMILESCCCCCC(F)(F)Oc1ccc(B(O)O)c(F)c1
InChIInChI=1S/C12H16BF3O3/c1-2-3-4-7-12(15,16)19-9-5-6-10(13(17)18)11(14)8-9/h5-6,8,17-18H,2-4,7H2,1H3
InChIKeyMFDOWFGIXXFEQT-UHFFFAOYSA-N
XLogP2.06
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
(2-fluoro-4-pentylphenyl)boronic acid
CID 54278063
[2-fluoro-4-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]boronic acid
CID 65203771
[4-(2-ethylheptyl)-2-fluorophenyl]boronic acid
CID 140945997
[4-[3-(dimethylamino)propoxy]-2-fluorophenyl]boronic acid
CID 114525791
[4-(4-ethylcyclohexyl)oxy-2-fluorophenyl]boronic acid
CID 65203571
[2-fluoro-4-(1-methoxypropan-2-yloxy)phenyl]boronic acid
CID 65203767
[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid
CID 59446372
[4-(2-tert-butylsulfonylethoxy)-2-fluorophenyl]boronic acid
CID 106726786
4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 134602727
2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-5-pentylpyrimidine
CID 59048940
(2,5-difluoro-4-pentylphenyl)boronic acid
CID 54088623

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid?
The IUPAC name of [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid (CID 119094942) is [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid.
What is the SMILES notation for [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid?
The canonical SMILES for [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid is CCCCCC(F)(F)Oc1ccc(B(O)O)c(F)c1.
What is the InChIKey of [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid?
The InChIKey is MFDOWFGIXXFEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BF3O3/c1-2-3-4-7-12(15,16)19-9-5-6-10(13(17)18)11(14)8-9/h5-6,8,17-18H,2-4,7H2,1H3.
What are the key properties of [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid?
[4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid has a molecular weight of 276.06 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluorohexoxy)-2-fluorophenyl]boronic acid is sourced from PubChem (CID 119094942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).