CID 87816852

C8H6AsFO2 — CID 87816852

IUPAC—
SMILESO=C(O)C([As])c1cccc(F)c1
InChIInChI=1S/C8H6AsFO2/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7H,(H,11,12)
InChIKeyROKRUMMTSDDKLP-UHFFFAOYSA-N
MW228.05 g/mol
LogP1.12
Rot. Bonds2

About CID 87816852

CID 87816852 (PubChem CID 87816852) has the molecular formula C8H6AsFO2 and a molecular weight of 228.05 g/mol.

Molecular Properties

Compound NameCID 87816852
PubChem CID87816852
Molecular FormulaC8H6AsFO2
Molecular Weight228.05 g/mol
Exact Mass227.96
IUPAC Name—
SMILESO=C(O)C([As])c1cccc(F)c1
InChIInChI=1S/C8H6AsFO2/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7H,(H,11,12)
InChIKeyROKRUMMTSDDKLP-UHFFFAOYSA-N
XLogP1.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.05
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
CID 146050157
2-ethoxy-2-(3-fluorophenyl)acetic acid
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1-amino-1-(3-fluorophenyl)propan-2-one
CID 55295099
3-amino-3-(3-fluorophenyl)propanoic acid
CID 580128
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-[amino-(3-fluorophenyl)methyl]benzoic acid
CID 116938725
4,4-bis(3-fluorophenyl)-2-oxobutanamide
CID 59093514
2-chloro-2-(3-fluorophenyl)acetamide
CID 62225850
2-(3-fluorophenyl)-2-propoxyacetic acid
CID 83224812
(2R)-2-[1-(3-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 78972642
2-[(3-fluorophenyl)methylsulfinyl]-2-phenylacetic acid
CID 123122505
diphenyl 2-(3-fluorophenyl)propanedioate
CID 121272910

Frequently Asked Questions

What is the IUPAC name of CID 87816852?
The IUPAC name of CID 87816852 (CID 87816852) is not available.
What is the SMILES notation for CID 87816852?
The canonical SMILES for CID 87816852 is O=C(O)C([As])c1cccc(F)c1.
What is the InChIKey of CID 87816852?
The InChIKey is ROKRUMMTSDDKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6AsFO2/c9-7(8(11)12)5-2-1-3-6(10)4-5/h1-4,7H,(H,11,12).
What are the key properties of CID 87816852?
CID 87816852 has a molecular weight of 228.05 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87816852 is sourced from PubChem (CID 87816852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).