[3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid

C11H10BF7N2O3 — CID 139672674

IUPAC[3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid
SMILESNCC(=O)Nc1cc(B(O)O)cc(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H10BF7N2O3/c13-9(14,10(15,16)11(17,18)19)5-1-6(12(23)24)3-7(2-5)21-8(22)4-20/h1-3,23-24H,4,20H2,(H,21,22)
InChIKeyRGGZMVVFHZABNG-UHFFFAOYSA-N
MW362.01 g/mol
LogP0.55
Rot. Bonds5

About [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid

[3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid (PubChem CID 139672674) has the molecular formula C11H10BF7N2O3 and a molecular weight of 362.01 g/mol. Its IUPAC name is [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid
PubChem CID139672674
Molecular FormulaC11H10BF7N2O3
Molecular Weight362.01 g/mol
Exact Mass362.07
IUPAC Name[3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid
SMILESNCC(=O)Nc1cc(B(O)O)cc(C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C11H10BF7N2O3/c13-9(14,10(15,16)11(17,18)19)5-1-6(12(23)24)3-7(2-5)21-8(22)4-20/h1-3,23-24H,4,20H2,(H,21,22)
InChIKeyRGGZMVVFHZABNG-UHFFFAOYSA-N
XLogP0.55
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.01
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid?
The IUPAC name of [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid (CID 139672674) is [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid.
What is the SMILES notation for [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid?
The canonical SMILES for [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid is NCC(=O)Nc1cc(B(O)O)cc(C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid?
The InChIKey is RGGZMVVFHZABNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BF7N2O3/c13-9(14,10(15,16)11(17,18)19)5-1-6(12(23)24)3-7(2-5)21-8(22)4-20/h1-3,23-24H,4,20H2,(H,21,22).
What are the key properties of [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid?
[3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid has a molecular weight of 362.01 g/mol, XLogP of 0.55, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-aminoacetyl)amino]-5-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]boronic acid is sourced from PubChem (CID 139672674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).