[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate

C18H13F6NO3 — CID 7860111

IUPAC[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6NO3/c1-10(15(26)25-14-7-5-12(6-8-14)17(19,20)21)28-16(27)11-3-2-4-13(9-11)18(22,23)24/h2-10H,1H3,(H,25,26)/t10-/m1/s1
InChIKeyJRKGYJRBESAJOR-SNVBAGLBSA-N
MW405.29 g/mol
LogP4.91
Rot. Bonds4

About [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate (PubChem CID 7860111) has the molecular formula C18H13F6NO3 and a molecular weight of 405.29 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
PubChem CID7860111
Molecular FormulaC18H13F6NO3
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC Name[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
SMILESC[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F6NO3/c1-10(15(26)25-14-7-5-12(6-8-14)17(19,20)21)28-16(27)11-3-2-4-13(9-11)18(22,23)24/h2-10H,1H3,(H,25,26)/t10-/m1/s1
InChIKeyJRKGYJRBESAJOR-SNVBAGLBSA-N
XLogP4.91
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-acetamidobenzoate
CID 2636888
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 4-acetamidobenzoate
CID 3520377
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838862
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838840
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(trifluoromethyl)benzoate
CID 2557084
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838412
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860096
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-fluoro-4-methylbenzoate
CID 9386558

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate (CID 7860111) is [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate is C[C@@H](OC(=O)c1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is JRKGYJRBESAJOR-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H13F6NO3/c1-10(15(26)25-14-7-5-12(6-8-14)17(19,20)21)28-16(27)11-3-2-4-13(9-11)18(22,23)24/h2-10H,1H3,(H,25,26)/t10-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate?
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 405.29 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7860111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).