CID 21040980

C6H11BFNO2 — CID 21040980

IUPAC—
SMILES[B]C1OC(CO)C(NC)C1F
InChIInChI=1S/C6H11BFNO2/c1-9-5-3(2-10)11-6(7)4(5)8/h3-6,9-10H,2H2,1H3
InChIKeyLGRKDOHBNBQCJS-UHFFFAOYSA-N
MW158.97 g/mol
LogP-1.20
Rot. Bonds2

About CID 21040980

CID 21040980 (PubChem CID 21040980) has the molecular formula C6H11BFNO2 and a molecular weight of 158.97 g/mol.

Molecular Properties

Compound NameCID 21040980
PubChem CID21040980
Molecular FormulaC6H11BFNO2
Molecular Weight158.97 g/mol
Exact Mass159.09
IUPAC Name—
SMILES[B]C1OC(CO)C(NC)C1F
InChIInChI=1S/C6H11BFNO2/c1-9-5-3(2-10)11-6(7)4(5)8/h3-6,9-10H,2H2,1H3
InChIKeyLGRKDOHBNBQCJS-UHFFFAOYSA-N
XLogP-1.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.97
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21040980?
The IUPAC name of CID 21040980 (CID 21040980) is not available.
What is the SMILES notation for CID 21040980?
The canonical SMILES for CID 21040980 is [B]C1OC(CO)C(NC)C1F.
What is the InChIKey of CID 21040980?
The InChIKey is LGRKDOHBNBQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BFNO2/c1-9-5-3(2-10)11-6(7)4(5)8/h3-6,9-10H,2H2,1H3.
What are the key properties of CID 21040980?
CID 21040980 has a molecular weight of 158.97 g/mol, XLogP of -1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21040980 is sourced from PubChem (CID 21040980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).