CID 89013099

C8H7BFNO — CID 89013099

IUPAC—
SMILES[B]c1cc2c(cc1F)OCCN2
InChIInChI=1S/C8H7BFNO/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4,11H,1-2H2
InChIKeyTXKFEDSFSZBBCW-UHFFFAOYSA-N
MW162.96 g/mol
LogP0.42
Rot. Bonds

About CID 89013099

CID 89013099 (PubChem CID 89013099) has the molecular formula C8H7BFNO and a molecular weight of 162.96 g/mol.

Molecular Properties

Compound NameCID 89013099
PubChem CID89013099
Molecular FormulaC8H7BFNO
Molecular Weight162.96 g/mol
Exact Mass163.06
IUPAC Name—
SMILES[B]c1cc2c(cc1F)OCCN2
InChIInChI=1S/C8H7BFNO/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4,11H,1-2H2
InChIKeyTXKFEDSFSZBBCW-UHFFFAOYSA-N
XLogP0.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.96
LogP ≤ 50.42
H-Bond Donors ≤ 51
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 89013099?
The IUPAC name of CID 89013099 (CID 89013099) is not available.
What is the SMILES notation for CID 89013099?
The canonical SMILES for CID 89013099 is [B]c1cc2c(cc1F)OCCN2.
What is the InChIKey of CID 89013099?
The InChIKey is TXKFEDSFSZBBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BFNO/c9-5-3-7-8(4-6(5)10)12-2-1-11-7/h3-4,11H,1-2H2.
What are the key properties of CID 89013099?
CID 89013099 has a molecular weight of 162.96 g/mol, XLogP of 0.42, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89013099 is sourced from PubChem (CID 89013099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).