[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate

C15H11F3N2O2 — CID 122398247

IUPAC[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
SMILESO=C(Oc1ccc(/N=N/CC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)10-19-20-12-6-8-13(9-7-12)22-14(21)11-4-2-1-3-5-11/h1-9H,10H2/b20-19+
InChIKeyHVIXIBQFPXEJRE-FMQUCBEESA-N
MW308.26 g/mol
LogP4.55
Rot. Bonds4

About [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate

[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate (PubChem CID 122398247) has the molecular formula C15H11F3N2O2 and a molecular weight of 308.26 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
PubChem CID122398247
Molecular FormulaC15H11F3N2O2
Molecular Weight308.26 g/mol
Exact Mass308.08
IUPAC Name[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate
SMILESO=C(Oc1ccc(/N=N/CC(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C15H11F3N2O2/c16-15(17,18)10-19-20-12-6-8-13(9-7-12)22-14(21)11-4-2-1-3-5-11/h1-9H,10H2/b20-19+
InChIKeyHVIXIBQFPXEJRE-FMQUCBEESA-N
XLogP4.55
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

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[4-(phenoxymethoxy)phenyl] benzoate
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(4-phenyldiazenylphenyl) 4-(aminomethyl)benzoate;2,2,2-trifluoroacetic acid
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[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
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bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
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(4-fluorophenyl) 4-benzoyloxybenzoate
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CID 174112636
CID 174112636
phenyl 4-[5-(4-phenoxycarbonylphenoxy)pentoxy]benzoate
CID 134820825
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CID 118316888

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate?
The IUPAC name of [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate (CID 122398247) is [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate.
What is the SMILES notation for [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate?
The canonical SMILES for [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate is O=C(Oc1ccc(/N=N/CC(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate?
The InChIKey is HVIXIBQFPXEJRE-FMQUCBEESA-N. The full InChI is InChI=1S/C15H11F3N2O2/c16-15(17,18)10-19-20-12-6-8-13(9-7-12)22-14(21)11-4-2-1-3-5-11/h1-9H,10H2/b20-19+.
What are the key properties of [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate?
[4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate has a molecular weight of 308.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethyldiazenyl)phenyl] benzoate is sourced from PubChem (CID 122398247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).