CID 58944853

C5H9BFN — CID 58944853

IUPAC—
SMILES[B]C1(F)CCN(C)C1
InChIInChI=1S/C5H9BFN/c1-8-3-2-5(6,7)4-8/h2-4H2,1H3
InChIKeyLTMDGTFBMDLZFA-UHFFFAOYSA-N
MW112.94 g/mol
LogP0.16
Rot. Bonds

About CID 58944853

CID 58944853 (PubChem CID 58944853) has the molecular formula C5H9BFN and a molecular weight of 112.94 g/mol.

Molecular Properties

Compound NameCID 58944853
PubChem CID58944853
Molecular FormulaC5H9BFN
Molecular Weight112.94 g/mol
Exact Mass113.08
IUPAC Name—
SMILES[B]C1(F)CCN(C)C1
InChIInChI=1S/C5H9BFN/c1-8-3-2-5(6,7)4-8/h2-4H2,1H3
InChIKeyLTMDGTFBMDLZFA-UHFFFAOYSA-N
XLogP0.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.94
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 58944853 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 58944853?
The IUPAC name of CID 58944853 (CID 58944853) is not available.
What is the SMILES notation for CID 58944853?
The canonical SMILES for CID 58944853 is [B]C1(F)CCN(C)C1.
What is the InChIKey of CID 58944853?
The InChIKey is LTMDGTFBMDLZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BFN/c1-8-3-2-5(6,7)4-8/h2-4H2,1H3.
What are the key properties of CID 58944853?
CID 58944853 has a molecular weight of 112.94 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58944853 is sourced from PubChem (CID 58944853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).