methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate

C11H11F3O4 — CID 87992378

IUPACmethyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
SMILESCOOC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-16-10(11(12,13)14,9(15)18-17-2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyAPTZVFCABVAHCD-UHFFFAOYSA-N
MW264.20 g/mol
LogP2.20
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate

methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate (PubChem CID 87992378) has the molecular formula C11H11F3O4 and a molecular weight of 264.20 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
PubChem CID87992378
Molecular FormulaC11H11F3O4
Molecular Weight264.20 g/mol
Exact Mass264.06
IUPAC Namemethyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
SMILESCOOC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H11F3O4/c1-16-10(11(12,13)14,9(15)18-17-2)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKeyAPTZVFCABVAHCD-UHFFFAOYSA-N
XLogP2.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
(triphenyl-λ4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69259754
potassium (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102071595
[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
3,3,3-trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10257996
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
[(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23237782
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate (CID 87992378) is methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate is COOC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate?
The InChIKey is APTZVFCABVAHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O4/c1-16-10(11(12,13)14,9(15)18-17-2)8-6-4-3-5-7-8/h3-7H,1-2H3.
What are the key properties of methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate?
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate has a molecular weight of 264.20 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate is sourced from PubChem (CID 87992378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).