CID 167501058

C9H7BFNO2 — CID 167501058

IUPAC—
SMILES[B]c1cc(F)c2nc(COC)oc2c1
InChIInChI=1S/C9H7BFNO2/c1-13-4-8-12-9-6(11)2-5(10)3-7(9)14-8/h2-3H,4H2,1H3
InChIKeyAOXCGUOAFYIFBJ-UHFFFAOYSA-N
MW190.97 g/mol
LogP0.91
Rot. Bonds2

About CID 167501058

CID 167501058 (PubChem CID 167501058) has the molecular formula C9H7BFNO2 and a molecular weight of 190.97 g/mol.

Molecular Properties

Compound NameCID 167501058
PubChem CID167501058
Molecular FormulaC9H7BFNO2
Molecular Weight190.97 g/mol
Exact Mass191.06
IUPAC Name—
SMILES[B]c1cc(F)c2nc(COC)oc2c1
InChIInChI=1S/C9H7BFNO2/c1-13-4-8-12-9-6(11)2-5(10)3-7(9)14-8/h2-3H,4H2,1H3
InChIKeyAOXCGUOAFYIFBJ-UHFFFAOYSA-N
XLogP0.91
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.97
LogP ≤ 50.91
H-Bond Donors ≤ 50
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 167501058?
The IUPAC name of CID 167501058 (CID 167501058) is not available.
What is the SMILES notation for CID 167501058?
The canonical SMILES for CID 167501058 is [B]c1cc(F)c2nc(COC)oc2c1.
What is the InChIKey of CID 167501058?
The InChIKey is AOXCGUOAFYIFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BFNO2/c1-13-4-8-12-9-6(11)2-5(10)3-7(9)14-8/h2-3H,4H2,1H3.
What are the key properties of CID 167501058?
CID 167501058 has a molecular weight of 190.97 g/mol, XLogP of 0.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167501058 is sourced from PubChem (CID 167501058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).