[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid

C8H7BF4O3 — CID 56776556

IUPAC[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid
SMILESCOc1cc(B(O)O)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BF4O3/c1-16-4-2-5(8(11,12)13)7(10)6(3-4)9(14)15/h2-3,14-15H,1H3
InChIKeyKNRIYRLAYXUQGX-UHFFFAOYSA-N
MW237.94 g/mol
LogP0.53
Rot. Bonds2

About [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid

[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 56776556) has the molecular formula C8H7BF4O3 and a molecular weight of 237.94 g/mol. Its IUPAC name is [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid
PubChem CID56776556
Molecular FormulaC8H7BF4O3
Molecular Weight237.94 g/mol
Exact Mass238.04
IUPAC Name[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid
SMILESCOc1cc(B(O)O)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H7BF4O3/c1-16-4-2-5(8(11,12)13)7(10)6(3-4)9(14)15/h2-3,14-15H,1H3
InChIKeyKNRIYRLAYXUQGX-UHFFFAOYSA-N
XLogP0.53
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.94
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2,6-bis(trifluoromethyl)phenol
CID 134639085
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576
methyl 4-methoxy-2,6-bis(trifluoromethyl)benzoate
CID 15370697
2-chloro-N'-[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]ethanimidamide
CID 169367038
3-[2-fluoro-5-methoxy-3-(trifluoromethyl)anilino]propane-1,2-diol
CID 168596588
4-methoxy-2-methyl-6-(trifluoromethyl)aniline
CID 19842533
1-[2-hydroxy-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84796758
1-[2,5-dimethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 84706488
1-[2-chloro-5-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 119022399
5-methoxy-2,3-bis(trifluoromethyl)benzamide
CID 118854542
2-chloro-4-methoxy-6-(trifluoromethyl)benzoyl chloride
CID 171002954
2-(3-chloro-2-fluoro-5-methoxyphenyl)propan-2-ol
CID 84684226

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid (CID 56776556) is [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid is COc1cc(B(O)O)c(F)c(C(F)(F)F)c1.
What is the InChIKey of [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is KNRIYRLAYXUQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF4O3/c1-16-4-2-5(8(11,12)13)7(10)6(3-4)9(14)15/h2-3,14-15H,1H3.
What are the key properties of [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid?
[2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 237.94 g/mol, XLogP of 0.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-methoxy-3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 56776556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).