[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid

C15H16BFO4 — CID 79700938

IUPAC[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
SMILESCOCc1cccc(OCc2cc(F)cc(B(O)O)c2)c1
InChIInChI=1S/C15H16BFO4/c1-20-9-11-3-2-4-15(7-11)21-10-12-5-13(16(18)19)8-14(17)6-12/h2-8,18-19H,9-10H2,1H3
InChIKeyREMTWQYFIUVYBC-UHFFFAOYSA-N
MW290.10 g/mol
LogP1.23
Rot. Bonds6

About [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid

[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid (PubChem CID 79700938) has the molecular formula C15H16BFO4 and a molecular weight of 290.10 g/mol. Its IUPAC name is [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
PubChem CID79700938
Molecular FormulaC15H16BFO4
Molecular Weight290.10 g/mol
Exact Mass290.11
IUPAC Name[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
SMILESCOCc1cccc(OCc2cc(F)cc(B(O)O)c2)c1
InChIInChI=1S/C15H16BFO4/c1-20-9-11-3-2-4-15(7-11)21-10-12-5-13(16(18)19)8-14(17)6-12/h2-8,18-19H,9-10H2,1H3
InChIKeyREMTWQYFIUVYBC-UHFFFAOYSA-N
XLogP1.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 51.23
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

[3-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid
CID 63984221
[3-fluoro-5-[(3-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700727
[3-[(3,5-difluorophenyl)methoxy]phenyl]boronic acid
CID 105404414
1-fluoro-3-(methoxymethyl)-5-phenylmethoxybenzene
CID 118070659
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
[3-fluoro-5-[(4-propan-2-ylphenoxy)methyl]phenyl]boronic acid
CID 79700726
1-[(3-ethylphenoxy)methyl]-3,5-difluorobenzene
CID 105409859
[3-[(2,3-difluorophenoxy)methyl]-5-fluorophenyl]boronic acid
CID 79706860
ethane;1-ethyl-3-[(3-fluorophenyl)methoxy]benzene
CID 176690950
[3-fluoro-5-[(2-fluorophenoxy)methyl]phenyl]boronic acid
CID 79706409
[4-[(3-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 83139837
1-(methoxymethoxy)-3-(methoxymethyl)benzene
CID 138736318

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid (CID 79700938) is [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid is COCc1cccc(OCc2cc(F)cc(B(O)O)c2)c1.
What is the InChIKey of [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid?
The InChIKey is REMTWQYFIUVYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BFO4/c1-20-9-11-3-2-4-15(7-11)21-10-12-5-13(16(18)19)8-14(17)6-12/h2-8,18-19H,9-10H2,1H3.
What are the key properties of [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid?
[3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid has a molecular weight of 290.10 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[[3-(methoxymethyl)phenoxy]methyl]phenyl]boronic acid is sourced from PubChem (CID 79700938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).