[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

C17H13F4NO4 — CID 7796422

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H13F4NO4/c1-10(15(23)22-14-5-3-2-4-13(14)18)25-16(24)11-6-8-12(9-7-11)26-17(19,20)21/h2-10H,1H3,(H,22,23)/t10-/m0/s1
InChIKeyWAEQRQLAEUFMJB-JTQLQIEISA-N
MW371.29 g/mol
LogP3.91
Rot. Bonds5

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (PubChem CID 7796422) has the molecular formula C17H13F4NO4 and a molecular weight of 371.29 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
PubChem CID7796422
Molecular FormulaC17H13F4NO4
Molecular Weight371.29 g/mol
Exact Mass371.08
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
SMILESC[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1F
InChIInChI=1S/C17H13F4NO4/c1-10(15(23)22-14-5-3-2-4-13(14)18)25-16(24)11-6-8-12(9-7-11)26-17(19,20)21/h2-10H,1H3,(H,22,23)/t10-/m0/s1
InChIKeyWAEQRQLAEUFMJB-JTQLQIEISA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8958406
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 2606399
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 7669485
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 55541712
[(2S)-1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386793
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661639
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 46790194
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580103
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518669
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987263

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate (CID 7796422) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is C[C@H](OC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccccc1F.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
The InChIKey is WAEQRQLAEUFMJB-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13F4NO4/c1-10(15(23)22-14-5-3-2-4-13(14)18)25-16(24)11-6-8-12(9-7-11)26-17(19,20)21/h2-10H,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate has a molecular weight of 371.29 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 7796422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).