ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate

C14H22F3NO2 — CID 103277328

IUPACethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)C1CC(C)=CC(C)C1
InChIInChI=1S/C14H22F3NO2/c1-4-20-13(19)12(18-8-14(15,16)17)11-6-9(2)5-10(3)7-11/h5,9,11-12,18H,4,6-8H2,1-3H3
InChIKeySTYQUCIXIHQSLI-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.06
Rot. Bonds5

About ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate

ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 103277328) has the molecular formula C14H22F3NO2 and a molecular weight of 293.33 g/mol. Its IUPAC name is ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID103277328
Molecular FormulaC14H22F3NO2
Molecular Weight293.33 g/mol
Exact Mass293.16
IUPAC Nameethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCCOC(=O)C(NCC(F)(F)F)C1CC(C)=CC(C)C1
InChIInChI=1S/C14H22F3NO2/c1-4-20-13(19)12(18-8-14(15,16)17)11-6-9(2)5-10(3)7-11/h5,9,11-12,18H,4,6-8H2,1-3H3
InChIKeySTYQUCIXIHQSLI-UHFFFAOYSA-N
XLogP3.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 103277328) is ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate is CCOC(=O)C(NCC(F)(F)F)C1CC(C)=CC(C)C1.
What is the InChIKey of ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is STYQUCIXIHQSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO2/c1-4-20-13(19)12(18-8-14(15,16)17)11-6-9(2)5-10(3)7-11/h5,9,11-12,18H,4,6-8H2,1-3H3.
What are the key properties of ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate?
ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 293.33 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 103277328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).