[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate

C16H14F3NO3S — CID 46629469

IUPAC[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C16H14F3NO3S/c1-10(14(21)20-9-13-3-2-8-24-13)23-15(22)11-4-6-12(7-5-11)16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyBTCXVKYKQKKWOD-UHFFFAOYSA-N
MW357.35 g/mol
LogP3.63
Rot. Bonds5

About [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate

[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate (PubChem CID 46629469) has the molecular formula C16H14F3NO3S and a molecular weight of 357.35 g/mol. Its IUPAC name is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
PubChem CID46629469
Molecular FormulaC16H14F3NO3S
Molecular Weight357.35 g/mol
Exact Mass357.06
IUPAC Name[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1cccs1
InChIInChI=1S/C16H14F3NO3S/c1-10(14(21)20-9-13-3-2-8-24-13)23-15(22)11-4-6-12(7-5-11)16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyBTCXVKYKQKKWOD-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 8954782
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-phenylmethoxybenzoate
CID 8734898
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8959157
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-(trifluoromethyl)benzoate
CID 46630031
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] quinoxaline-6-carboxylate
CID 30978765
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-bromo-4-methoxybenzoate
CID 9309989
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] furan-2-carboxylate
CID 651235
[(2R)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 8985463
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 5-methylfuran-2-carboxylate
CID 47011570
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8958733
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-hydroxy-5-methylbenzoate
CID 18091779
[(2S)-1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 6-morpholin-4-ylpyridine-3-carboxylate
CID 30472348

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate (CID 46629469) is [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate is CC(OC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NCc1cccs1.
What is the InChIKey of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate?
The InChIKey is BTCXVKYKQKKWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S/c1-10(14(21)20-9-13-3-2-8-24-13)23-15(22)11-4-6-12(7-5-11)16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate?
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate has a molecular weight of 357.35 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 46629469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).