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

C13H20F3NO2 — CID 103277327

IUPACmethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)C1CC(C)=CC(C)C1
InChIInChI=1S/C13H20F3NO2/c1-8-4-9(2)6-10(5-8)11(12(18)19-3)17-7-13(14,15)16/h4,8,10-11,17H,5-7H2,1-3H3
InChIKeyMXUQAIJNCDHFIM-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.67
Rot. Bonds4

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

methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 103277327) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID103277327
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Namemethyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)C1CC(C)=CC(C)C1
InChIInChI=1S/C13H20F3NO2/c1-8-4-9(2)6-10(5-8)11(12(18)19-3)17-7-13(14,15)16/h4,8,10-11,17H,5-7H2,1-3H3
InChIKeyMXUQAIJNCDHFIM-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.67
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 methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate (CID 103277327) is methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)C1CC(C)=CC(C)C1.
What is the InChIKey of methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is MXUQAIJNCDHFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-8-4-9(2)6-10(5-8)11(12(18)19-3)17-7-13(14,15)16/h4,8,10-11,17H,5-7H2,1-3H3.
What are the key properties of methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 279.30 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylcyclohex-3-en-1-yl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 103277327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).