CID 58944961

C5H8BF2N — CID 58944961

IUPAC—
SMILES[B]C1CN(C)CC1(F)F
InChIInChI=1S/C5H8BF2N/c1-9-2-4(6)5(7,8)3-9/h4H,2-3H2,1H3
InChIKeyPGZHWUMUASQUIL-UHFFFAOYSA-N
MW130.93 g/mol
LogP0.52
Rot. Bonds

About CID 58944961

CID 58944961 (PubChem CID 58944961) has the molecular formula C5H8BF2N and a molecular weight of 130.93 g/mol.

Molecular Properties

Compound NameCID 58944961
PubChem CID58944961
Molecular FormulaC5H8BF2N
Molecular Weight130.93 g/mol
Exact Mass131.07
IUPAC Name—
SMILES[B]C1CN(C)CC1(F)F
InChIInChI=1S/C5H8BF2N/c1-9-2-4(6)5(7,8)3-9/h4H,2-3H2,1H3
InChIKeyPGZHWUMUASQUIL-UHFFFAOYSA-N
XLogP0.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.93
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 58944961 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 58944961?
The IUPAC name of CID 58944961 (CID 58944961) is not available.
What is the SMILES notation for CID 58944961?
The canonical SMILES for CID 58944961 is [B]C1CN(C)CC1(F)F.
What is the InChIKey of CID 58944961?
The InChIKey is PGZHWUMUASQUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BF2N/c1-9-2-4(6)5(7,8)3-9/h4H,2-3H2,1H3.
What are the key properties of CID 58944961?
CID 58944961 has a molecular weight of 130.93 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58944961 is sourced from PubChem (CID 58944961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).