CID 147669884

C8H8BFO2 — CID 147669884

IUPAC—
SMILES[B]C1=CC(OC)C(C=O)C(F)=C1
InChIInChI=1S/C8H8BFO2/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-4,6,8H,1H3
InChIKeyBVSNQDSGKCJYQB-UHFFFAOYSA-N
MW165.96 g/mol
LogP0.74
Rot. Bonds2

About CID 147669884

CID 147669884 (PubChem CID 147669884) has the molecular formula C8H8BFO2 and a molecular weight of 165.96 g/mol.

Molecular Properties

Compound NameCID 147669884
PubChem CID147669884
Molecular FormulaC8H8BFO2
Molecular Weight165.96 g/mol
Exact Mass166.06
IUPAC Name—
SMILES[B]C1=CC(OC)C(C=O)C(F)=C1
InChIInChI=1S/C8H8BFO2/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-4,6,8H,1H3
InChIKeyBVSNQDSGKCJYQB-UHFFFAOYSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.96
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 147669884?
The IUPAC name of CID 147669884 (CID 147669884) is not available.
What is the SMILES notation for CID 147669884?
The canonical SMILES for CID 147669884 is [B]C1=CC(OC)C(C=O)C(F)=C1.
What is the InChIKey of CID 147669884?
The InChIKey is BVSNQDSGKCJYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BFO2/c1-12-8-3-5(9)2-7(10)6(8)4-11/h2-4,6,8H,1H3.
What are the key properties of CID 147669884?
CID 147669884 has a molecular weight of 165.96 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147669884 is sourced from PubChem (CID 147669884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).