CID 162557475

C11H8BF3N2O — CID 162557475

IUPAC—
SMILES[B]C1=C(C(F)(F)F)C=C(c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C11H8BF3N2O/c12-8-2-1-6(5-7(8)11(13,14)15)9-3-4-10(18)17-16-9/h3-5H,1-2H2,(H,17,18)
InChIKeyZYCQVIGDGUQDAQ-UHFFFAOYSA-N
MW252.00 g/mol
LogP1.93
Rot. Bonds1

About CID 162557475

CID 162557475 (PubChem CID 162557475) has the molecular formula C11H8BF3N2O and a molecular weight of 252.00 g/mol.

Molecular Properties

Compound NameCID 162557475
PubChem CID162557475
Molecular FormulaC11H8BF3N2O
Molecular Weight252.00 g/mol
Exact Mass252.07
IUPAC Name—
SMILES[B]C1=C(C(F)(F)F)C=C(c2ccc(=O)[nH]n2)CC1
InChIInChI=1S/C11H8BF3N2O/c12-8-2-1-6(5-7(8)11(13,14)15)9-3-4-10(18)17-16-9/h3-5H,1-2H2,(H,17,18)
InChIKeyZYCQVIGDGUQDAQ-UHFFFAOYSA-N
XLogP1.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.00
LogP ≤ 51.93
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 162557475?
The IUPAC name of CID 162557475 (CID 162557475) is not available.
What is the SMILES notation for CID 162557475?
The canonical SMILES for CID 162557475 is [B]C1=C(C(F)(F)F)C=C(c2ccc(=O)[nH]n2)CC1.
What is the InChIKey of CID 162557475?
The InChIKey is ZYCQVIGDGUQDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BF3N2O/c12-8-2-1-6(5-7(8)11(13,14)15)9-3-4-10(18)17-16-9/h3-5H,1-2H2,(H,17,18).
What are the key properties of CID 162557475?
CID 162557475 has a molecular weight of 252.00 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162557475 is sourced from PubChem (CID 162557475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).