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

C16H16F3NO3 — CID 7932576

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12-7-4-8-13(9-12)20-14(21)10-23-15(22)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2,(H,20,21)/t11-/m1/s1
InChIKeyGRJPHEUYSJQWLC-LLVKDONJSA-N
MW327.30 g/mol
LogP3.54
Rot. Bonds4

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

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 7932576) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID7932576
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12-7-4-8-13(9-12)20-14(21)10-23-15(22)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2,(H,20,21)/t11-/m1/s1
InChIKeyGRJPHEUYSJQWLC-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-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] cyclohex-3-ene-1-carboxylate
CID 46668098
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949056
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940020
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (3S)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 126135011
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8735303
6-[[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 19059181
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679
[2-(3-acetamidoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863201

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 7932576) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@@H]1CC=CCC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is GRJPHEUYSJQWLC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)12-7-4-8-13(9-12)20-14(21)10-23-15(22)11-5-2-1-3-6-11/h1-2,4,7-9,11H,3,5-6,10H2,(H,20,21)/t11-/m1/s1.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-oxo-2-[3-(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-[3-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7932576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).