CID 87965389

C15H11AsF3N4O2 — CID 87965389

IUPAC—
SMILESCOC(=O)c1cccc(-n2cnc3c([As]C)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/C15H11AsF3N4O2/c1-16-11-10-12(22-14(21-11)15(17,18)19)23(7-20-10)9-5-3-4-8(6-9)13(24)25-2/h3-7H,1-2H3
InChIKeyRNEXWJUKGCYREL-UHFFFAOYSA-N
MW411.20 g/mol
LogP2.00
Rot. Bonds3

About CID 87965389

CID 87965389 (PubChem CID 87965389) has the molecular formula C15H11AsF3N4O2 and a molecular weight of 411.20 g/mol.

Molecular Properties

Compound NameCID 87965389
PubChem CID87965389
Molecular FormulaC15H11AsF3N4O2
Molecular Weight411.20 g/mol
Exact Mass411.01
IUPAC Name—
SMILESCOC(=O)c1cccc(-n2cnc3c([As]C)nc(C(F)(F)F)nc32)c1
InChIInChI=1S/C15H11AsF3N4O2/c1-16-11-10-12(22-14(21-11)15(17,18)19)23(7-20-10)9-5-3-4-8(6-9)13(24)25-2/h3-7H,1-2H3
InChIKeyRNEXWJUKGCYREL-UHFFFAOYSA-N
XLogP2.00
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[6-ethyl-2-(trifluoromethyl)purin-9-yl]phenyl]-2-oxoethanesulfonamide
CID 174488764
methyl 3-(4,5-dimethylimidazol-1-yl)benzoate
CID 71378704
methyl 3-(2-bromoimidazol-1-yl)benzoate
CID 172993276
methyl 3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)benzoate
CID 7749347
methyl 3-(4-methylimidazol-1-yl)benzoate
CID 22224935
methyl 3-(2-methylsulfanylimidazol-1-yl)benzoate
CID 155977147
4-[6-(cyclopropylamino)-2-(trifluoromethyl)purin-9-yl]benzoic acid
CID 10044232
methyl 3,5-diphenylimidazo[4,5-b]pyridine-7-carboxylate
CID 134833852
methyl 3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoate
CID 71689070
methyl 3-(3,4,5-trimethylpyrazol-1-yl)benzoate
CID 50888948
methyl 3-(2-oxo-1H-imidazol-3-yl)benzoate
CID 172993340
CID 159558349
CID 159558349

Frequently Asked Questions

What is the IUPAC name of CID 87965389?
The IUPAC name of CID 87965389 (CID 87965389) is not available.
What is the SMILES notation for CID 87965389?
The canonical SMILES for CID 87965389 is COC(=O)c1cccc(-n2cnc3c([As]C)nc(C(F)(F)F)nc32)c1.
What is the InChIKey of CID 87965389?
The InChIKey is RNEXWJUKGCYREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11AsF3N4O2/c1-16-11-10-12(22-14(21-11)15(17,18)19)23(7-20-10)9-5-3-4-8(6-9)13(24)25-2/h3-7H,1-2H3.
What are the key properties of CID 87965389?
CID 87965389 has a molecular weight of 411.20 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87965389 is sourced from PubChem (CID 87965389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).