[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid

C10H10BF3O5 — CID 164894989

IUPAC[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(B(O)O)c1
InChIInChI=1S/C10H10BF3O5/c1-2-18-9(15)6-3-7(11(16)17)5-8(4-6)19-10(12,13)14/h3-5,16-17H,2H2,1H3
InChIKeyUEPIZOLIJFROQS-UHFFFAOYSA-N
MW277.99 g/mol
LogP0.44
Rot. Bonds4

About [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid

[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 164894989) has the molecular formula C10H10BF3O5 and a molecular weight of 277.99 g/mol. Its IUPAC name is [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid
PubChem CID164894989
Molecular FormulaC10H10BF3O5
Molecular Weight277.99 g/mol
Exact Mass278.06
IUPAC Name[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid
SMILESCCOC(=O)c1cc(OC(F)(F)F)cc(B(O)O)c1
InChIInChI=1S/C10H10BF3O5/c1-2-18-9(15)6-3-7(11(16)17)5-8(4-6)19-10(12,13)14/h3-5,16-17H,2H2,1H3
InChIKeyUEPIZOLIJFROQS-UHFFFAOYSA-N
XLogP0.44
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.99
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-methoxy-5-(trifluoromethoxy)benzoate
CID 164894988
ethyl 3-formyl-5-(trifluoromethoxy)benzoate
CID 164892904
ethyl 3-(3-bromopropanoyl)-5-(trifluoromethoxy)benzoate
CID 134644307
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 3-cyano-2-methyl-5-(trifluoromethoxy)benzoate
CID 134633011
ethyl 4-cyano-3-hydroxy-5-(trifluoromethoxy)benzoate
CID 134645461
ethyl 3-cyano-2-iodo-5-(trifluoromethoxy)benzoate
CID 134643383
ethyl 3-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)benzoate
CID 134633183
ethyl 3-chloro-4-cyano-5-(trifluoromethoxy)benzoate
CID 134651083
1-[3-ethoxy-5-(trifluoromethoxy)phenyl]ethanone
CID 164895664
ethyl 2-cyano-4-(trifluoromethoxy)benzoate
CID 134644777
ethyl 3-cyano-2-(difluoromethyl)-5-(trifluoromethoxy)benzoate
CID 134644846

Frequently Asked Questions

What is the IUPAC name of [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid (CID 164894989) is [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid is CCOC(=O)c1cc(OC(F)(F)F)cc(B(O)O)c1.
What is the InChIKey of [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is UEPIZOLIJFROQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BF3O5/c1-2-18-9(15)6-3-7(11(16)17)5-8(4-6)19-10(12,13)14/h3-5,16-17H,2H2,1H3.
What are the key properties of [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid?
[3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 277.99 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxycarbonyl-5-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 164894989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).