CID 91094472

C13H14BF3N2O5 — CID 91094472

IUPAC—
SMILESO=C(O)C(F)(F)F.[B]C(=O)NCNCC(=O)OCc1ccccc1
InChIInChI=1S/C11H13BN2O3.C2HF3O2/c12-11(16)14-8-13-6-10(15)17-7-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,13H,6-8H2,(H,14,16);(H,6,7)
InChIKeyLGCIPJNXUSRTKA-UHFFFAOYSA-N
MW346.07 g/mol
LogP0.79
Rot. Bonds6

About CID 91094472

CID 91094472 (PubChem CID 91094472) has the molecular formula C13H14BF3N2O5 and a molecular weight of 346.07 g/mol.

Molecular Properties

Compound NameCID 91094472
PubChem CID91094472
Molecular FormulaC13H14BF3N2O5
Molecular Weight346.07 g/mol
Exact Mass346.09
IUPAC Name—
SMILESO=C(O)C(F)(F)F.[B]C(=O)NCNCC(=O)OCc1ccccc1
InChIInChI=1S/C11H13BN2O3.C2HF3O2/c12-11(16)14-8-13-6-10(15)17-7-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,13H,6-8H2,(H,14,16);(H,6,7)
InChIKeyLGCIPJNXUSRTKA-UHFFFAOYSA-N
XLogP0.79
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.07
LogP ≤ 50.79
H-Bond Donors ≤ 53
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91094472?
The IUPAC name of CID 91094472 (CID 91094472) is not available.
What is the SMILES notation for CID 91094472?
The canonical SMILES for CID 91094472 is O=C(O)C(F)(F)F.[B]C(=O)NCNCC(=O)OCc1ccccc1.
What is the InChIKey of CID 91094472?
The InChIKey is LGCIPJNXUSRTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O3.C2HF3O2/c12-11(16)14-8-13-6-10(15)17-7-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h1-5,13H,6-8H2,(H,14,16);(H,6,7).
What are the key properties of CID 91094472?
CID 91094472 has a molecular weight of 346.07 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91094472 is sourced from PubChem (CID 91094472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).