CID 71046582

C15H15BFO — CID 71046582

IUPAC—
SMILESCc1ccc(F)cc1[B]CCOc1ccccc1
InChIInChI=1S/C15H15BFO/c1-12-7-8-13(17)11-15(12)16-9-10-18-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3
InChIKeyAUUGDVUNRWZFBJ-UHFFFAOYSA-N
MW241.09 g/mol
LogP2.96
Rot. Bonds5

About CID 71046582

CID 71046582 (PubChem CID 71046582) has the molecular formula C15H15BFO and a molecular weight of 241.09 g/mol.

Molecular Properties

Compound NameCID 71046582
PubChem CID71046582
Molecular FormulaC15H15BFO
Molecular Weight241.09 g/mol
Exact Mass241.12
IUPAC Name—
SMILESCc1ccc(F)cc1[B]CCOc1ccccc1
InChIInChI=1S/C15H15BFO/c1-12-7-8-13(17)11-15(12)16-9-10-18-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3
InChIKeyAUUGDVUNRWZFBJ-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 71046582 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 71046582?
The IUPAC name of CID 71046582 (CID 71046582) is not available.
What is the SMILES notation for CID 71046582?
The canonical SMILES for CID 71046582 is Cc1ccc(F)cc1[B]CCOc1ccccc1.
What is the InChIKey of CID 71046582?
The InChIKey is AUUGDVUNRWZFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BFO/c1-12-7-8-13(17)11-15(12)16-9-10-18-14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3.
What are the key properties of CID 71046582?
CID 71046582 has a molecular weight of 241.09 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71046582 is sourced from PubChem (CID 71046582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).