[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid

C9H10BFO4 — CID 130058671

IUPAC[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
SMILESCOC(=O)Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C9H10BFO4/c1-15-9(12)5-6-2-3-8(11)7(4-6)10(13)14/h2-4,13-14H,5H2,1H3
InChIKeySZLUHTYVOZFRIL-UHFFFAOYSA-N
MW211.98 g/mol
LogP-0.78
Rot. Bonds3

About [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid

[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid (PubChem CID 130058671) has the molecular formula C9H10BFO4 and a molecular weight of 211.98 g/mol. Its IUPAC name is [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
PubChem CID130058671
Molecular FormulaC9H10BFO4
Molecular Weight211.98 g/mol
Exact Mass212.07
IUPAC Name[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid
SMILESCOC(=O)Cc1ccc(F)c(B(O)O)c1
InChIInChI=1S/C9H10BFO4/c1-15-9(12)5-6-2-3-8(11)7(4-6)10(13)14/h2-4,13-14H,5H2,1H3
InChIKeySZLUHTYVOZFRIL-UHFFFAOYSA-N
XLogP-0.78
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.98
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(2-methoxy-2-oxoethyl)benzoic acid
CID 163291974
[2-chloro-4-(2-methoxy-2-oxoethyl)phenyl]boronic acid
CID 59627663
methyl 2-(4-acetyl-3-fluorophenyl)acetate
CID 121231971
[2-fluoro-4-(2-methoxy-2-oxoethyl)phenyl]-trimethylazanium
CID 67592648
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetic acid;methyl 2-[4-fluoro-3-(trifluoromethoxy)phenyl]acetate
CID 158311661
methyl 2-[3-(2,2-dimethylpropanethioylamino)-4-fluorophenyl]acetate
CID 18613626
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543
methyl 2-[4-amino-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356382
methyl 2-[7-(2-methoxy-2-oxoethyl)thianthren-2-yl]acetate
CID 19906740
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid (CID 130058671) is [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid is COC(=O)Cc1ccc(F)c(B(O)O)c1.
What is the InChIKey of [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
The InChIKey is SZLUHTYVOZFRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BFO4/c1-15-9(12)5-6-2-3-8(11)7(4-6)10(13)14/h2-4,13-14H,5H2,1H3.
What are the key properties of [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid?
[2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid has a molecular weight of 211.98 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(2-methoxy-2-oxoethyl)phenyl]boronic acid is sourced from PubChem (CID 130058671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).