phenyl 3,3,3-trifluoropropaneperoxoate

C9H7F3O3 — CID 87261804

IUPACphenyl 3,3,3-trifluoropropaneperoxoate
SMILESO=C(CC(F)(F)F)OOc1ccccc1
InChIInChI=1S/C9H7F3O3/c10-9(11,12)6-8(13)15-14-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySAWRCQIRFCJJST-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.48
Rot. Bonds3

About phenyl 3,3,3-trifluoropropaneperoxoate

phenyl 3,3,3-trifluoropropaneperoxoate (PubChem CID 87261804) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is phenyl 3,3,3-trifluoropropaneperoxoate.

Molecular Properties

Compound Namephenyl 3,3,3-trifluoropropaneperoxoate
PubChem CID87261804
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Namephenyl 3,3,3-trifluoropropaneperoxoate
SMILESO=C(CC(F)(F)F)OOc1ccccc1
InChIInChI=1S/C9H7F3O3/c10-9(11,12)6-8(13)15-14-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeySAWRCQIRFCJJST-UHFFFAOYSA-N
XLogP2.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 3,3,3-trifluoropropaneperoxoate?
The IUPAC name of phenyl 3,3,3-trifluoropropaneperoxoate (CID 87261804) is phenyl 3,3,3-trifluoropropaneperoxoate.
What is the SMILES notation for phenyl 3,3,3-trifluoropropaneperoxoate?
The canonical SMILES for phenyl 3,3,3-trifluoropropaneperoxoate is O=C(CC(F)(F)F)OOc1ccccc1.
What is the InChIKey of phenyl 3,3,3-trifluoropropaneperoxoate?
The InChIKey is SAWRCQIRFCJJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c10-9(11,12)6-8(13)15-14-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of phenyl 3,3,3-trifluoropropaneperoxoate?
phenyl 3,3,3-trifluoropropaneperoxoate has a molecular weight of 220.15 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,3,3-trifluoropropaneperoxoate is sourced from PubChem (CID 87261804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).