N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid

C9H18BF3N2O4 — CID 59913057

IUPACN-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid
SMILESCB(O)NCCCCC(COO)NC(=O)C(F)(F)F
InChIInChI=1S/C9H18BF3N2O4/c1-10(17)14-5-3-2-4-7(6-19-18)15-8(16)9(11,12)13/h7,14,17-18H,2-6H2,1H3,(H,15,16)
InChIKeyWCTYCNCXONCTAB-UHFFFAOYSA-N
MW286.06 g/mol
LogP0.39
Rot. Bonds9

About N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid

N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid (PubChem CID 59913057) has the molecular formula C9H18BF3N2O4 and a molecular weight of 286.06 g/mol. Its IUPAC name is N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid
PubChem CID59913057
Molecular FormulaC9H18BF3N2O4
Molecular Weight286.06 g/mol
Exact Mass286.13
IUPAC NameN-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid
SMILESCB(O)NCCCCC(COO)NC(=O)C(F)(F)F
InChIInChI=1S/C9H18BF3N2O4/c1-10(17)14-5-3-2-4-7(6-19-18)15-8(16)9(11,12)13/h7,14,17-18H,2-6H2,1H3,(H,15,16)
InChIKeyWCTYCNCXONCTAB-UHFFFAOYSA-N
XLogP0.39
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.06
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid?
The IUPAC name of N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid (CID 59913057) is N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid.
What is the SMILES notation for N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid?
The canonical SMILES for N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid is CB(O)NCCCCC(COO)NC(=O)C(F)(F)F.
What is the InChIKey of N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid?
The InChIKey is WCTYCNCXONCTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BF3N2O4/c1-10(17)14-5-3-2-4-7(6-19-18)15-8(16)9(11,12)13/h7,14,17-18H,2-6H2,1H3,(H,15,16).
What are the key properties of N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid?
N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid has a molecular weight of 286.06 g/mol, XLogP of 0.39, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-hydroperoxy-5-[(2,2,2-trifluoroacetyl)amino]hexyl]-methylboronamidic acid is sourced from PubChem (CID 59913057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).