CID 170619797

C14H9BF4N2O — CID 170619797

IUPAC—
SMILES[B]c1cc(-n2nc(C(F)(F)F)c3c2C(=O)CCC3)ccc1F
InChIInChI=1S/C14H9BF4N2O/c15-9-6-7(4-5-10(9)16)21-12-8(2-1-3-11(12)22)13(20-21)14(17,18)19/h4-6H,1-3H2
InChIKeyIBOQGJDNRZAURA-UHFFFAOYSA-N
MW308.04 g/mol
LogP2.34
Rot. Bonds1

About CID 170619797

CID 170619797 (PubChem CID 170619797) has the molecular formula C14H9BF4N2O and a molecular weight of 308.04 g/mol.

Molecular Properties

Compound NameCID 170619797
PubChem CID170619797
Molecular FormulaC14H9BF4N2O
Molecular Weight308.04 g/mol
Exact Mass308.07
IUPAC Name—
SMILES[B]c1cc(-n2nc(C(F)(F)F)c3c2C(=O)CCC3)ccc1F
InChIInChI=1S/C14H9BF4N2O/c15-9-6-7(4-5-10(9)16)21-12-8(2-1-3-11(12)22)13(20-21)14(17,18)19/h4-6H,1-3H2
InChIKeyIBOQGJDNRZAURA-UHFFFAOYSA-N
XLogP2.34
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.04
LogP ≤ 52.34
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 170619797?
The IUPAC name of CID 170619797 (CID 170619797) is not available.
What is the SMILES notation for CID 170619797?
The canonical SMILES for CID 170619797 is [B]c1cc(-n2nc(C(F)(F)F)c3c2C(=O)CCC3)ccc1F.
What is the InChIKey of CID 170619797?
The InChIKey is IBOQGJDNRZAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BF4N2O/c15-9-6-7(4-5-10(9)16)21-12-8(2-1-3-11(12)22)13(20-21)14(17,18)19/h4-6H,1-3H2.
What are the key properties of CID 170619797?
CID 170619797 has a molecular weight of 308.04 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170619797 is sourced from PubChem (CID 170619797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).