[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H16F3NO3 — CID 4227900

IUPAC[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)13-3-1-2-4-14(13)21-15(22)9-24-16(23)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,21,22)
InChIKeyKHCZJRPTGNMAQW-UHFFFAOYSA-N
MW339.31 g/mol
LogP3.40
Rot. Bonds4

About [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 4227900) has the molecular formula C17H16F3NO3 and a molecular weight of 339.31 g/mol. Its IUPAC name is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID4227900
Molecular FormulaC17H16F3NO3
Molecular Weight339.31 g/mol
Exact Mass339.11
IUPAC Name[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H16F3NO3/c18-17(19,20)13-3-1-2-4-14(13)21-15(22)9-24-16(23)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,21,22)
InChIKeyKHCZJRPTGNMAQW-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 53.40
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-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 3515684
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597612
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 3882177
[2-oxo-2-(2-phenylethylamino)ethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11912613
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7949056
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597722
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556457
[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7458866
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] benzoate
CID 2517299
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 99676056
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4023699

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 4227900) is [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)C1CC2C=CC1C2)Nc1ccccc1C(F)(F)F.
What is the InChIKey of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is KHCZJRPTGNMAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO3/c18-17(19,20)13-3-1-2-4-14(13)21-15(22)9-24-16(23)12-8-10-5-6-11(12)7-10/h1-6,10-12H,7-9H2,(H,21,22).
What are the key properties of [2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 339.31 g/mol, XLogP of 3.40, 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] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 4227900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).