CID 58681794

C7H12BFO — CID 58681794

IUPAC—
SMILES[B][C@@H]1O[C@H](CC)[C@H](C)C1F
InChIInChI=1S/C7H12BFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1
InChIKeyZFYSVVYDDOEUDV-NTIFKLMLSA-N
MW141.98 g/mol
LogP1.26
Rot. Bonds1

About CID 58681794

CID 58681794 (PubChem CID 58681794) has the molecular formula C7H12BFO and a molecular weight of 141.98 g/mol.

Molecular Properties

Compound NameCID 58681794
PubChem CID58681794
Molecular FormulaC7H12BFO
Molecular Weight141.98 g/mol
Exact Mass142.10
IUPAC Name—
SMILES[B][C@@H]1O[C@H](CC)[C@H](C)C1F
InChIInChI=1S/C7H12BFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1
InChIKeyZFYSVVYDDOEUDV-NTIFKLMLSA-N
XLogP1.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.98
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 58681794 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 58681794?
The IUPAC name of CID 58681794 (CID 58681794) is not available.
What is the SMILES notation for CID 58681794?
The canonical SMILES for CID 58681794 is [B][C@@H]1O[C@H](CC)[C@H](C)C1F.
What is the InChIKey of CID 58681794?
The InChIKey is ZFYSVVYDDOEUDV-NTIFKLMLSA-N. The full InChI is InChI=1S/C7H12BFO/c1-3-5-4(2)6(9)7(8)10-5/h4-7H,3H2,1-2H3/t4-,5+,6?,7+/m0/s1.
What are the key properties of CID 58681794?
CID 58681794 has a molecular weight of 141.98 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58681794 is sourced from PubChem (CID 58681794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).