[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate

C19H16F3NO5 — CID 8609129

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1C=O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO5/c1-12(18(26)23-15-8-6-14(7-9-15)19(20,21)22)28-17(25)11-27-16-5-3-2-4-13(16)10-24/h2-10,12H,11H2,1H3,(H,23,26)/t12-/m0/s1
InChIKeyCHJPXZDBQAAECM-LBPRGKRZSA-N
MW395.33 g/mol
LogP3.47
Rot. Bonds7

About [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate (PubChem CID 8609129) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate
PubChem CID8609129
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate
SMILESC[C@H](OC(=O)COc1ccccc1C=O)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO5/c1-12(18(26)23-15-8-6-14(7-9-15)19(20,21)22)28-17(25)11-27-16-5-3-2-4-13(16)10-24/h2-10,12H,11H2,1H3,(H,23,26)/t12-/m0/s1
InChIKeyCHJPXZDBQAAECM-LBPRGKRZSA-N
XLogP3.47
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609162
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608700
[(2R)-1-(benzhydrylamino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609105
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608944
[(2S)-1-amino-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608938
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenoxy)acetate
CID 7854094
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-formylphenoxy)acetate
CID 8609191
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2-formylphenoxy)acetate
CID 8608468
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
CID 7950830
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 8912460
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2-cyanophenoxy)acetate
CID 9318424
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate (CID 8609129) is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate is C[C@H](OC(=O)COc1ccccc1C=O)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate?
The InChIKey is CHJPXZDBQAAECM-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16F3NO5/c1-12(18(26)23-15-8-6-14(7-9-15)19(20,21)22)28-17(25)11-27-16-5-3-2-4-13(16)10-24/h2-10,12H,11H2,1H3,(H,23,26)/t12-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate?
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate has a molecular weight of 395.33 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2-formylphenoxy)acetate is sourced from PubChem (CID 8609129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).