[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate

C18H16F3NO3 — CID 46790590

IUPAC[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16F3NO3/c1-12(16(23)22-11-13-6-3-2-4-7-13)25-17(24)14-8-5-9-15(10-14)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,23)
InChIKeyBHHFPIHZBXDJFR-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.57
Rot. Bonds5

About [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate

[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate (PubChem CID 46790590) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
PubChem CID46790590
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C18H16F3NO3/c1-12(16(23)22-11-13-6-3-2-4-7-13)25-17(24)14-8-5-9-15(10-14)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,23)
InChIKeyBHHFPIHZBXDJFR-UHFFFAOYSA-N
XLogP3.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55417944
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860111
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065044
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7860096
[(2R)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838877
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55320047
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-(trifluoromethyl)benzoate
CID 2557084
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948

Frequently Asked Questions

What is the IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate (CID 46790590) is [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate is CC(OC(=O)c1cccc(C(F)(F)F)c1)C(=O)NCc1ccccc1.
What is the InChIKey of [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
The InChIKey is BHHFPIHZBXDJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-12(16(23)22-11-13-6-3-2-4-7-13)25-17(24)14-8-5-9-15(10-14)18(19,20)21/h2-10,12H,11H2,1H3,(H,22,23).
What are the key properties of [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate?
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate has a molecular weight of 351.32 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 46790590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).