[3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid

C10H6BF10NO2 — CID 139621690

IUPAC[3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
SMILESNc1cc(C(F)(F)C(F)(F)F)cc(B(O)O)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6BF10NO2/c12-7(13,9(16,17)18)3-1-4(11(23)24)6(5(22)2-3)8(14,15)10(19,20)21/h1-2,23-24H,22H2
InChIKeyOXBBMCWFDYNXLP-UHFFFAOYSA-N
MW372.96 g/mol
LogP2.26
Rot. Bonds3

About [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid

[3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid (PubChem CID 139621690) has the molecular formula C10H6BF10NO2 and a molecular weight of 372.96 g/mol. Its IUPAC name is [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
PubChem CID139621690
Molecular FormulaC10H6BF10NO2
Molecular Weight372.96 g/mol
Exact Mass373.03
IUPAC Name[3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
SMILESNc1cc(C(F)(F)C(F)(F)F)cc(B(O)O)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H6BF10NO2/c12-7(13,9(16,17)18)3-1-4(11(23)24)6(5(22)2-3)8(14,15)10(19,20)21/h1-2,23-24H,22H2
InChIKeyOXBBMCWFDYNXLP-UHFFFAOYSA-N
XLogP2.26
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.96
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid?
The IUPAC name of [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid (CID 139621690) is [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid.
What is the SMILES notation for [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid?
The canonical SMILES for [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid is Nc1cc(C(F)(F)C(F)(F)F)cc(B(O)O)c1C(F)(F)C(F)(F)F.
What is the InChIKey of [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid?
The InChIKey is OXBBMCWFDYNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BF10NO2/c12-7(13,9(16,17)18)3-1-4(11(23)24)6(5(22)2-3)8(14,15)10(19,20)21/h1-2,23-24H,22H2.
What are the key properties of [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid?
[3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid has a molecular weight of 372.96 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2,5-bis(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid is sourced from PubChem (CID 139621690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).