[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate

C19H17ClF3NO4 — CID 18772295

IUPAC[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate
SMILESCC(=O)NCCC(C(=O)OOc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO4/c1-12(25)24-10-9-17(13-5-7-15(20)8-6-13)18(26)28-27-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)
InChIKeyCAEZJUGQUXRDRM-UHFFFAOYSA-N
MW415.80 g/mol
LogP4.51
Rot. Bonds7

About [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate

[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate (PubChem CID 18772295) has the molecular formula C19H17ClF3NO4 and a molecular weight of 415.80 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate
PubChem CID18772295
Molecular FormulaC19H17ClF3NO4
Molecular Weight415.80 g/mol
Exact Mass415.08
IUPAC Name[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate
SMILESCC(=O)NCCC(C(=O)OOc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H17ClF3NO4/c1-12(25)24-10-9-17(13-5-7-15(20)8-6-13)18(26)28-27-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)
InChIKeyCAEZJUGQUXRDRM-UHFFFAOYSA-N
XLogP4.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 54.51
H-Bond Donors ≤ 51
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

(4-chlorophenyl) 4-acetamido-2-[3-(trifluoromethyl)phenoxy]butanoate
CID 22992416
2-acetamidoethyl 2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetate;2-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]acetic acid;N-(2-hydroxyethyl)acetamide;thionyl dichloride
CID 158156300
2-(4-chlorophenyl)-1-[2-(1-hydroxyethylamino)ethoxy]-2-[3-(trifluoromethyl)phenoxy]ethanol
CID 162550390
(3R)-3-[3-(trifluoromethyl)phenoxy]butan-2-one
CID 6934258
(2S)-2-amino-3,3-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119736716
2-phenyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 85462760
N-[(2S)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589498
1-(4-chlorophenyl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 1471533
N-[2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 122155992
N-[(2R)-2-acetamido-2-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 124589497
(2R)-2-amino-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]propanamide
CID 119296655
2-[3-(trifluoromethyl)phenoxy]propanamide
CID 57207149

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate?
The IUPAC name of [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate (CID 18772295) is [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate is CC(=O)NCCC(C(=O)OOc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate?
The InChIKey is CAEZJUGQUXRDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF3NO4/c1-12(25)24-10-9-17(13-5-7-15(20)8-6-13)18(26)28-27-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25).
What are the key properties of [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate?
[3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate has a molecular weight of 415.80 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] 4-acetamido-2-(4-chlorophenyl)butaneperoxoate is sourced from PubChem (CID 18772295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).