CID 59526734

C9H6F3N4- — CID 59526734

IUPAC—
SMILES[CH2-]n1nnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C9H6F3N4/c1-16-14-8(13-15-16)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H2/q-1
InChIKeyJYBPDXBSCKQGKS-UHFFFAOYSA-N
MW227.17 g/mol
LogP2.00
Rot. Bonds1

About CID 59526734

CID 59526734 (PubChem CID 59526734) has the molecular formula C9H6F3N4- and a molecular weight of 227.17 g/mol.

Molecular Properties

Compound NameCID 59526734
PubChem CID59526734
Molecular FormulaC9H6F3N4-
Molecular Weight227.17 g/mol
Exact Mass227.06
IUPAC Name—
SMILES[CH2-]n1nnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C9H6F3N4/c1-16-14-8(13-15-16)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H2/q-1
InChIKeyJYBPDXBSCKQGKS-UHFFFAOYSA-N
XLogP2.00
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59526734?
The IUPAC name of CID 59526734 (CID 59526734) is not available.
What is the SMILES notation for CID 59526734?
The canonical SMILES for CID 59526734 is [CH2-]n1nnc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of CID 59526734?
The InChIKey is JYBPDXBSCKQGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3N4/c1-16-14-8(13-15-16)6-2-4-7(5-3-6)9(10,11)12/h2-5H,1H2/q-1.
What are the key properties of CID 59526734?
CID 59526734 has a molecular weight of 227.17 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59526734 is sourced from PubChem (CID 59526734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).