CID 87898400

C11H7AsF3N3O2 — CID 87898400

IUPAC—
SMILESNC(=O)Oc1cnn(-c2ccccc2C(F)(F)F)c1[As]
InChIInChI=1S/C11H7AsF3N3O2/c12-9-8(20-10(16)19)5-17-18(9)7-4-2-1-3-6(7)11(13,14)15/h1-5H,(H2,16,19)
InChIKeyCVSZEXYXVLYPCG-UHFFFAOYSA-N
MW345.11 g/mol
LogP1.14
Rot. Bonds2

About CID 87898400

CID 87898400 (PubChem CID 87898400) has the molecular formula C11H7AsF3N3O2 and a molecular weight of 345.11 g/mol.

Molecular Properties

Compound NameCID 87898400
PubChem CID87898400
Molecular FormulaC11H7AsF3N3O2
Molecular Weight345.11 g/mol
Exact Mass344.97
IUPAC Name—
SMILESNC(=O)Oc1cnn(-c2ccccc2C(F)(F)F)c1[As]
InChIInChI=1S/C11H7AsF3N3O2/c12-9-8(20-10(16)19)5-17-18(9)7-4-2-1-3-6(7)11(13,14)15/h1-5H,(H2,16,19)
InChIKeyCVSZEXYXVLYPCG-UHFFFAOYSA-N
XLogP1.14
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.11
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 87898400?
The IUPAC name of CID 87898400 (CID 87898400) is not available.
What is the SMILES notation for CID 87898400?
The canonical SMILES for CID 87898400 is NC(=O)Oc1cnn(-c2ccccc2C(F)(F)F)c1[As].
What is the InChIKey of CID 87898400?
The InChIKey is CVSZEXYXVLYPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7AsF3N3O2/c12-9-8(20-10(16)19)5-17-18(9)7-4-2-1-3-6(7)11(13,14)15/h1-5H,(H2,16,19).
What are the key properties of CID 87898400?
CID 87898400 has a molecular weight of 345.11 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87898400 is sourced from PubChem (CID 87898400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).