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

C8H7BF5NO2 — CID 139652160

IUPAC[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
SMILESNc1cccc(B(O)O)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7BF5NO2/c10-7(11,8(12,13)14)6-4(9(16)17)2-1-3-5(6)15/h1-3,16-17H,15H2
InChIKeyQVZVHJUIPILWHU-UHFFFAOYSA-N
MW254.95 g/mol
LogP0.60
Rot. Bonds2

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

[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid (PubChem CID 139652160) has the molecular formula C8H7BF5NO2 and a molecular weight of 254.95 g/mol. Its IUPAC name is [3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
PubChem CID139652160
Molecular FormulaC8H7BF5NO2
Molecular Weight254.95 g/mol
Exact Mass255.05
IUPAC Name[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid
SMILESNc1cccc(B(O)O)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C8H7BF5NO2/c10-7(11,8(12,13)14)6-4(9(16)17)2-1-3-5(6)15/h1-3,16-17H,15H2
InChIKeyQVZVHJUIPILWHU-UHFFFAOYSA-N
XLogP0.60
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.95
LogP ≤ 50.60
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-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid?
The IUPAC name of [3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid (CID 139652160) is [3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid.
What is the SMILES notation for [3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid?
The canonical SMILES for [3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid is Nc1cccc(B(O)O)c1C(F)(F)C(F)(F)F.
What is the InChIKey of [3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid?
The InChIKey is QVZVHJUIPILWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF5NO2/c10-7(11,8(12,13)14)6-4(9(16)17)2-1-3-5(6)15/h1-3,16-17H,15H2.
What are the key properties of [3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid?
[3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid has a molecular weight of 254.95 g/mol, XLogP of 0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(1,1,2,2,2-pentafluoroethyl)phenyl]boronic acid is sourced from PubChem (CID 139652160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).