CID 148869351

C12H15BClF2O2 — CID 148869351

IUPAC—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(Cl)c(F)c1F
InChIInChI=1S/C12H15BClF2O2/c1-11(2,17)12(3,4)18-13-7-5-6-8(14)10(16)9(7)15/h5-6,17H,1-4H3
InChIKeyWWISOGOHUMCFFS-UHFFFAOYSA-N
MW275.51 g/mol
LogP2.43
Rot. Bonds4

About CID 148869351

CID 148869351 (PubChem CID 148869351) has the molecular formula C12H15BClF2O2 and a molecular weight of 275.51 g/mol.

Molecular Properties

Compound NameCID 148869351
PubChem CID148869351
Molecular FormulaC12H15BClF2O2
Molecular Weight275.51 g/mol
Exact Mass275.08
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O[B]c1ccc(Cl)c(F)c1F
InChIInChI=1S/C12H15BClF2O2/c1-11(2,17)12(3,4)18-13-7-5-6-8(14)10(16)9(7)15/h5-6,17H,1-4H3
InChIKeyWWISOGOHUMCFFS-UHFFFAOYSA-N
XLogP2.43
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze CID 148869351 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 148869351?
The IUPAC name of CID 148869351 (CID 148869351) is not available.
What is the SMILES notation for CID 148869351?
The canonical SMILES for CID 148869351 is CC(C)(O)C(C)(C)O[B]c1ccc(Cl)c(F)c1F.
What is the InChIKey of CID 148869351?
The InChIKey is WWISOGOHUMCFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BClF2O2/c1-11(2,17)12(3,4)18-13-7-5-6-8(14)10(16)9(7)15/h5-6,17H,1-4H3.
What are the key properties of CID 148869351?
CID 148869351 has a molecular weight of 275.51 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 148869351 is sourced from PubChem (CID 148869351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).