CID 87794699

C21H17AsF4N3O2 — CID 87794699

IUPAC—
SMILESFc1ccc(-c2nc([As]c3ccc(OC(F)(F)F)cc3)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H17AsF4N3O2/c23-16-5-1-14(2-6-16)20-27-18(13-19(28-20)29-9-11-30-12-10-29)22-15-3-7-17(8-4-15)31-21(24,25)26/h1-8,13H,9-12H2
InChIKeyPNVUWDBXYYNOQU-UHFFFAOYSA-N
MW494.30 g/mol
LogP2.67
Rot. Bonds5

About CID 87794699

CID 87794699 (PubChem CID 87794699) has the molecular formula C21H17AsF4N3O2 and a molecular weight of 494.30 g/mol.

Molecular Properties

Compound NameCID 87794699
PubChem CID87794699
Molecular FormulaC21H17AsF4N3O2
Molecular Weight494.30 g/mol
Exact Mass494.05
IUPAC Name—
SMILESFc1ccc(-c2nc([As]c3ccc(OC(F)(F)F)cc3)cc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H17AsF4N3O2/c23-16-5-1-14(2-6-16)20-27-18(13-19(28-20)29-9-11-30-12-10-29)22-15-3-7-17(8-4-15)31-21(24,25)26/h1-8,13H,9-12H2
InChIKeyPNVUWDBXYYNOQU-UHFFFAOYSA-N
XLogP2.67
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.30
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 87794699?
The IUPAC name of CID 87794699 (CID 87794699) is not available.
What is the SMILES notation for CID 87794699?
The canonical SMILES for CID 87794699 is Fc1ccc(-c2nc([As]c3ccc(OC(F)(F)F)cc3)cc(N3CCOCC3)n2)cc1.
What is the InChIKey of CID 87794699?
The InChIKey is PNVUWDBXYYNOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17AsF4N3O2/c23-16-5-1-14(2-6-16)20-27-18(13-19(28-20)29-9-11-30-12-10-29)22-15-3-7-17(8-4-15)31-21(24,25)26/h1-8,13H,9-12H2.
What are the key properties of CID 87794699?
CID 87794699 has a molecular weight of 494.30 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87794699 is sourced from PubChem (CID 87794699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).