[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid

C10H12BF3O4 — CID 54971116

IUPAC[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
SMILESCOc1ccc(COCC(F)(F)F)cc1B(O)O
InChIInChI=1S/C10H12BF3O4/c1-17-9-3-2-7(4-8(9)11(15)16)5-18-6-10(12,13)14/h2-4,15-16H,5-6H2,1H3
InChIKeyYEHMRMOKFQEQPL-UHFFFAOYSA-N
MW264.01 g/mol
LogP0.45
Rot. Bonds5

About [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid

[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid (PubChem CID 54971116) has the molecular formula C10H12BF3O4 and a molecular weight of 264.01 g/mol. Its IUPAC name is [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
PubChem CID54971116
Molecular FormulaC10H12BF3O4
Molecular Weight264.01 g/mol
Exact Mass264.08
IUPAC Name[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
SMILESCOc1ccc(COCC(F)(F)F)cc1B(O)O
InChIInChI=1S/C10H12BF3O4/c1-17-9-3-2-7(4-8(9)11(15)16)5-18-6-10(12,13)14/h2-4,15-16H,5-6H2,1H3
InChIKeyYEHMRMOKFQEQPL-UHFFFAOYSA-N
XLogP0.45
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.01
LogP ≤ 50.45
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

[5-(bromomethyl)-2-methoxyphenyl]boronic acid
CID 100973715
[4-fluoro-2-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
CID 91758876
1-methoxy-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 70661162
methyl 4-(2,2,2-trifluoroethoxymethyl)benzoate;4-(2,2,2-trifluoroethoxymethyl)benzoic acid
CID 159461011
2-(5-acetyl-2-methoxyphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 18139669
3-borono-4-methoxybenzoic acid
CID 42614541
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 55660672
4-methoxy-3-(2,2,2-trifluoroethoxymethyl)aniline
CID 43134642
2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene
CID 139813203
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-(2,2,2-trifluoroethoxymethyl)benzoate
CID 36835053
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid (CID 54971116) is [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid is COc1ccc(COCC(F)(F)F)cc1B(O)O.
What is the InChIKey of [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid?
The InChIKey is YEHMRMOKFQEQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BF3O4/c1-17-9-3-2-7(4-8(9)11(15)16)5-18-6-10(12,13)14/h2-4,15-16H,5-6H2,1H3.
What are the key properties of [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid?
[2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid has a molecular weight of 264.01 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 54971116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).