CID 89045004

C7H8BF2N — CID 89045004

IUPAC—
SMILES[B]C1=CC=C(NC)C(F)C1F
InChIInChI=1S/C7H8BF2N/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,11H,1H3
InChIKeyDXDWGHHOXZHPRP-UHFFFAOYSA-N
MW154.96 g/mol
LogP0.83
Rot. Bonds1

About CID 89045004

CID 89045004 (PubChem CID 89045004) has the molecular formula C7H8BF2N and a molecular weight of 154.96 g/mol.

Molecular Properties

Compound NameCID 89045004
PubChem CID89045004
Molecular FormulaC7H8BF2N
Molecular Weight154.96 g/mol
Exact Mass155.07
IUPAC Name—
SMILES[B]C1=CC=C(NC)C(F)C1F
InChIInChI=1S/C7H8BF2N/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,11H,1H3
InChIKeyDXDWGHHOXZHPRP-UHFFFAOYSA-N
XLogP0.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.96
LogP ≤ 50.83
H-Bond Donors ≤ 51
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 89045004?
The IUPAC name of CID 89045004 (CID 89045004) is not available.
What is the SMILES notation for CID 89045004?
The canonical SMILES for CID 89045004 is [B]C1=CC=C(NC)C(F)C1F.
What is the InChIKey of CID 89045004?
The InChIKey is DXDWGHHOXZHPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BF2N/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,6-7,11H,1H3.
What are the key properties of CID 89045004?
CID 89045004 has a molecular weight of 154.96 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89045004 is sourced from PubChem (CID 89045004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).