[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate

C16H16F3NO3 — CID 7949056

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12-8-4-5-9-13(12)20-14(21)10-23-15(22)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,20,21)/t11-/m1/s1
InChIKeyLXLLPLSQVRTCIC-LLVKDONJSA-N
MW327.30 g/mol
LogP3.54
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7949056) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7949056
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12-8-4-5-9-13(12)20-14(21)10-23-15(22)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,20,21)/t11-/m1/s1
InChIKeyLXLLPLSQVRTCIC-LLVKDONJSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-(2-benzylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932188
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-(cyclohexanecarbonylamino)acetate
CID 7807697
[2-(2-benzoylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932093
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932576
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 3515684
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566951
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 7279016
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
[2-(2,5-dichloroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932637
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4227900
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932422

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7949056) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is LXLLPLSQVRTCIC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)12-8-4-5-9-13(12)20-14(21)10-23-15(22)11-6-2-1-3-7-11/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,20,21)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7949056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).