(4-fluorophenoxy)boronic acid;propane-1,2-diol

C9H14BFO5 — CID 175345760

IUPAC(4-fluorophenoxy)boronic acid;propane-1,2-diol
SMILESCC(O)CO.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/C6H6BFO3.C3H8O2/c8-5-1-3-6(4-2-5)11-7(9)10;1-3(5)2-4/h1-4,9-10H;3-5H,2H2,1H3
InChIKeyXUOWDGCDVOZJAW-UHFFFAOYSA-N
MW232.02 g/mol
LogP-0.47
Rot. Bonds3

About (4-fluorophenoxy)boronic acid;propane-1,2-diol

(4-fluorophenoxy)boronic acid;propane-1,2-diol (PubChem CID 175345760) has the molecular formula C9H14BFO5 and a molecular weight of 232.02 g/mol. Its IUPAC name is (4-fluorophenoxy)boronic acid;propane-1,2-diol.

Molecular Properties

Compound Name(4-fluorophenoxy)boronic acid;propane-1,2-diol
PubChem CID175345760
Molecular FormulaC9H14BFO5
Molecular Weight232.02 g/mol
Exact Mass232.09
IUPAC Name(4-fluorophenoxy)boronic acid;propane-1,2-diol
SMILESCC(O)CO.OB(O)Oc1ccc(F)cc1
InChIInChI=1S/C6H6BFO3.C3H8O2/c8-5-1-3-6(4-2-5)11-7(9)10;1-3(5)2-4/h1-4,9-10H;3-5H,2H2,1H3
InChIKeyXUOWDGCDVOZJAW-UHFFFAOYSA-N
XLogP-0.47
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 5-0.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecane-1,2-diol;(4-fluorophenoxy)boronic acid
CID 175055882
2,3-dimethylbutane-2,3-diol;(4-fluorophenoxy)boronic acid
CID 175564646
bis(N,N-dibutylbutan-1-amine);(4-fluorophenoxy)boronic acid
CID 172817318
N,N-dibutylbutan-1-amine;(4-fluorophenoxy)boronic acid
CID 172735609
butane-1,3-diol;(3,5-dimethylphenoxy)boronic acid
CID 175059344
aminooxy-(4-fluorophenoxy)borinic acid
CID 175593110
(2S)-2-(4-fluorophenoxy)-3-methoxypropan-1-ol
CID 129408269
1-(4-fluorophenoxy)ethanamine
CID 68874100
(2R)-2-(4-fluorophenyl)propan-1-ol
CID 12969934
[4-(methoxymethoxy)phenoxy]boronic acid
CID 54191014
1-(4-fluorophenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909045
(Z)-5-(4-fluorophenoxy)-4-iodopent-4-en-2-ol
CID 11415991

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenoxy)boronic acid;propane-1,2-diol?
The IUPAC name of (4-fluorophenoxy)boronic acid;propane-1,2-diol (CID 175345760) is (4-fluorophenoxy)boronic acid;propane-1,2-diol.
What is the SMILES notation for (4-fluorophenoxy)boronic acid;propane-1,2-diol?
The canonical SMILES for (4-fluorophenoxy)boronic acid;propane-1,2-diol is CC(O)CO.OB(O)Oc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenoxy)boronic acid;propane-1,2-diol?
The InChIKey is XUOWDGCDVOZJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BFO3.C3H8O2/c8-5-1-3-6(4-2-5)11-7(9)10;1-3(5)2-4/h1-4,9-10H;3-5H,2H2,1H3.
What are the key properties of (4-fluorophenoxy)boronic acid;propane-1,2-diol?
(4-fluorophenoxy)boronic acid;propane-1,2-diol has a molecular weight of 232.02 g/mol, XLogP of -0.47, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenoxy)boronic acid;propane-1,2-diol is sourced from PubChem (CID 175345760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).