CID 168942486

C9H5BFNO — CID 168942486

IUPAC—
SMILES[B]c1cc(F)c(C#N)c2c1CCO2
InChIInChI=1S/C9H5BFNO/c10-7-3-8(11)6(4-12)9-5(7)1-2-13-9/h3H,1-2H2
InChIKeyJUWXIWDZRBELGX-UHFFFAOYSA-N
MW172.96 g/mol
LogP0.43
Rot. Bonds

About CID 168942486

CID 168942486 (PubChem CID 168942486) has the molecular formula C9H5BFNO and a molecular weight of 172.96 g/mol.

Molecular Properties

Compound NameCID 168942486
PubChem CID168942486
Molecular FormulaC9H5BFNO
Molecular Weight172.96 g/mol
Exact Mass173.04
IUPAC Name—
SMILES[B]c1cc(F)c(C#N)c2c1CCO2
InChIInChI=1S/C9H5BFNO/c10-7-3-8(11)6(4-12)9-5(7)1-2-13-9/h3H,1-2H2
InChIKeyJUWXIWDZRBELGX-UHFFFAOYSA-N
XLogP0.43
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.96
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 168942486?
The IUPAC name of CID 168942486 (CID 168942486) is not available.
What is the SMILES notation for CID 168942486?
The canonical SMILES for CID 168942486 is [B]c1cc(F)c(C#N)c2c1CCO2.
What is the InChIKey of CID 168942486?
The InChIKey is JUWXIWDZRBELGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BFNO/c10-7-3-8(11)6(4-12)9-5(7)1-2-13-9/h3H,1-2H2.
What are the key properties of CID 168942486?
CID 168942486 has a molecular weight of 172.96 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168942486 is sourced from PubChem (CID 168942486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).