[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate

C16H18F3NO5S — CID 55425725

IUPAC[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO5S/c1-10(25-14(21)8-11-6-7-26(23,24)9-11)15(22)20-13-5-3-2-4-12(13)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,20,22)
InChIKeySGDHJPFILNQESN-UHFFFAOYSA-N
MW393.38 g/mol
LogP2.40
Rot. Bonds5

About [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate

[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (PubChem CID 55425725) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.

Molecular Properties

Compound Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
PubChem CID55425725
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
SMILESCC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO5S/c1-10(25-14(21)8-11-6-7-26(23,24)9-11)15(22)20-13-5-3-2-4-12(13)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,20,22)
InChIKeySGDHJPFILNQESN-UHFFFAOYSA-N
XLogP2.40
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736243
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736418
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736776
[1-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352001
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736229
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 62315285
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 9134802
2-methoxy-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113225450
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736084
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736086
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-thiophen-2-ylacetate
CID 55418017

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The IUPAC name of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate (CID 55425725) is [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate.
What is the SMILES notation for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The canonical SMILES for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is CC(OC(=O)CC1CCS(=O)(=O)C1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
The InChIKey is SGDHJPFILNQESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c1-10(25-14(21)8-11-6-7-26(23,24)9-11)15(22)20-13-5-3-2-4-12(13)16(17,18)19/h2-5,10-11H,6-9H2,1H3,(H,20,22).
What are the key properties of [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate?
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate has a molecular weight of 393.38 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate is sourced from PubChem (CID 55425725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).