CID 89271901

C5H5BFN — CID 89271901

IUPAC—
SMILES[B]C1=NC=C(F)CC1
InChIInChI=1S/C5H5BFN/c6-5-2-1-4(7)3-8-5/h3H,1-2H2
InChIKeyKPEBMOZKJQXDTB-UHFFFAOYSA-N
MW108.91 g/mol
LogP1.16
Rot. Bonds

About CID 89271901

CID 89271901 (PubChem CID 89271901) has the molecular formula C5H5BFN and a molecular weight of 108.91 g/mol.

Molecular Properties

Compound NameCID 89271901
PubChem CID89271901
Molecular FormulaC5H5BFN
Molecular Weight108.91 g/mol
Exact Mass109.05
IUPAC Name—
SMILES[B]C1=NC=C(F)CC1
InChIInChI=1S/C5H5BFN/c6-5-2-1-4(7)3-8-5/h3H,1-2H2
InChIKeyKPEBMOZKJQXDTB-UHFFFAOYSA-N
XLogP1.16
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.91
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 89271901?
The IUPAC name of CID 89271901 (CID 89271901) is not available.
What is the SMILES notation for CID 89271901?
The canonical SMILES for CID 89271901 is [B]C1=NC=C(F)CC1.
What is the InChIKey of CID 89271901?
The InChIKey is KPEBMOZKJQXDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BFN/c6-5-2-1-4(7)3-8-5/h3H,1-2H2.
What are the key properties of CID 89271901?
CID 89271901 has a molecular weight of 108.91 g/mol, XLogP of 1.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89271901 is sourced from PubChem (CID 89271901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).