2-(3-borono-2-fluorophenoxy)acetic acid

C8H8BFO5 — CID 66751794

IUPAC2-(3-borono-2-fluorophenoxy)acetic acid
SMILESO=C(O)COc1cccc(B(O)O)c1F
InChIInChI=1S/C8H8BFO5/c10-8-5(9(13)14)2-1-3-6(8)15-4-7(11)12/h1-3,13-14H,4H2,(H,11,12)
InChIKeyXXZMWIJMDGLNEC-UHFFFAOYSA-N
MW213.96 g/mol
LogP-1.03
Rot. Bonds4

About 2-(3-borono-2-fluorophenoxy)acetic acid

2-(3-borono-2-fluorophenoxy)acetic acid (PubChem CID 66751794) has the molecular formula C8H8BFO5 and a molecular weight of 213.96 g/mol. Its IUPAC name is 2-(3-borono-2-fluorophenoxy)acetic acid.

Molecular Properties

Compound Name2-(3-borono-2-fluorophenoxy)acetic acid
PubChem CID66751794
Molecular FormulaC8H8BFO5
Molecular Weight213.96 g/mol
Exact Mass214.04
IUPAC Name2-(3-borono-2-fluorophenoxy)acetic acid
SMILESO=C(O)COc1cccc(B(O)O)c1F
InChIInChI=1S/C8H8BFO5/c10-8-5(9(13)14)2-1-3-6(8)15-4-7(11)12/h1-3,13-14H,4H2,(H,11,12)
InChIKeyXXZMWIJMDGLNEC-UHFFFAOYSA-N
XLogP-1.03
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.96
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(carboxymethoxy)phenoxy]acetic acid;hydrate
CID 121199307
2-(carboxymethoxy)-5-fluorobenzoic acid
CID 13013035
2-(2-amino-3-methylphenoxy)acetic acid
CID 61261601
2-(3-ethyl-2-methylphenoxy)acetic acid
CID 165357581
CID 131854846
CID 131854846
2-[2-(fluoromethyl)phenoxy]acetic acid
CID 70537240
2-(2,3-dichlorophenoxy)acetic acid;ethanol
CID 174851678
2-(2-ethylsulfonylphenoxy)acetic acid
CID 114335185
2-(2,3-diformylphenoxy)acetic acid
CID 163373860
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
2-[2-[ethoxy(hydroxy)methyl]-3-fluorophenoxy]acetic acid
CID 155453839
2-(2-formylphenoxy)acetic acid;hydrate
CID 172655034

Frequently Asked Questions

What is the IUPAC name of 2-(3-borono-2-fluorophenoxy)acetic acid?
The IUPAC name of 2-(3-borono-2-fluorophenoxy)acetic acid (CID 66751794) is 2-(3-borono-2-fluorophenoxy)acetic acid.
What is the SMILES notation for 2-(3-borono-2-fluorophenoxy)acetic acid?
The canonical SMILES for 2-(3-borono-2-fluorophenoxy)acetic acid is O=C(O)COc1cccc(B(O)O)c1F.
What is the InChIKey of 2-(3-borono-2-fluorophenoxy)acetic acid?
The InChIKey is XXZMWIJMDGLNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BFO5/c10-8-5(9(13)14)2-1-3-6(8)15-4-7(11)12/h1-3,13-14H,4H2,(H,11,12).
What are the key properties of 2-(3-borono-2-fluorophenoxy)acetic acid?
2-(3-borono-2-fluorophenoxy)acetic acid has a molecular weight of 213.96 g/mol, XLogP of -1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-borono-2-fluorophenoxy)acetic acid is sourced from PubChem (CID 66751794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).