[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate

C16H20F3NO3 — CID 7950830

IUPAC[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
SMILESC[C@H](OC(=O)CC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3/c1-10(23-13(21)9-15(2,3)4)14(22)20-12-7-5-11(6-8-12)16(17,18)19/h5-8,10H,9H2,1-4H3,(H,20,22)/t10-/m0/s1
InChIKeyRRFQYMMOHJDJEV-JTQLQIEISA-N
MW331.33 g/mol
LogP4.01
Rot. Bonds4

About [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate

[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate (PubChem CID 7950830) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
PubChem CID7950830
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate
SMILESC[C@H](OC(=O)CC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H20F3NO3/c1-10(23-13(21)9-15(2,3)4)14(22)20-12-7-5-11(6-8-12)16(17,18)19/h5-8,10H,9H2,1-4H3,(H,20,22)/t10-/m0/s1
InChIKeyRRFQYMMOHJDJEV-JTQLQIEISA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611022
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 46791659
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-cyclopentylacetate
CID 7722404
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701334
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838301
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-thiophen-2-ylpropanoate
CID 55359259
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] cyclopropanecarboxylate
CID 2511069
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-methylbut-2-enoate
CID 8759888
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 7838434
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7889784

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate (CID 7950830) is [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate is C[C@H](OC(=O)CC(C)(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate?
The InChIKey is RRFQYMMOHJDJEV-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-10(23-13(21)9-15(2,3)4)14(22)20-12-7-5-11(6-8-12)16(17,18)19/h5-8,10H,9H2,1-4H3,(H,20,22)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate?
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate has a molecular weight of 331.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 7950830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).