CID 88874654

C14H13BF3NO3 — CID 88874654

IUPAC—
SMILES[B]c1ccc(C(=O)N2CC3(COC3)C2)cc1OCC(F)(F)F
InChIInChI=1S/C14H13BF3NO3/c15-10-2-1-9(3-11(10)22-8-14(16,17)18)12(20)19-4-13(5-19)6-21-7-13/h1-3H,4-8H2
InChIKeyVZKGIPUNTJRCGM-UHFFFAOYSA-N
MW311.07 g/mol
LogP0.89
Rot. Bonds3

About CID 88874654

CID 88874654 (PubChem CID 88874654) has the molecular formula C14H13BF3NO3 and a molecular weight of 311.07 g/mol.

Molecular Properties

Compound NameCID 88874654
PubChem CID88874654
Molecular FormulaC14H13BF3NO3
Molecular Weight311.07 g/mol
Exact Mass311.09
IUPAC Name—
SMILES[B]c1ccc(C(=O)N2CC3(COC3)C2)cc1OCC(F)(F)F
InChIInChI=1S/C14H13BF3NO3/c15-10-2-1-9(3-11(10)22-8-14(16,17)18)12(20)19-4-13(5-19)6-21-7-13/h1-3H,4-8H2
InChIKeyVZKGIPUNTJRCGM-UHFFFAOYSA-N
XLogP0.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.07
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 88874654 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 88874654?
The IUPAC name of CID 88874654 (CID 88874654) is not available.
What is the SMILES notation for CID 88874654?
The canonical SMILES for CID 88874654 is [B]c1ccc(C(=O)N2CC3(COC3)C2)cc1OCC(F)(F)F.
What is the InChIKey of CID 88874654?
The InChIKey is VZKGIPUNTJRCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BF3NO3/c15-10-2-1-9(3-11(10)22-8-14(16,17)18)12(20)19-4-13(5-19)6-21-7-13/h1-3H,4-8H2.
What are the key properties of CID 88874654?
CID 88874654 has a molecular weight of 311.07 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88874654 is sourced from PubChem (CID 88874654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).