methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate

C15H26F3NO2 — CID 104575568

IUPACmethyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26F3NO2/c1-14(2,3)11-7-5-10(6-8-11)12(13(20)21-4)19-9-15(16,17)18/h10-12,19H,5-9H2,1-4H3
InChIKeyQTGMUTKLOQSMKY-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.53
Rot. Bonds4

About methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate

methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate (PubChem CID 104575568) has the molecular formula C15H26F3NO2 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate
PubChem CID104575568
Molecular FormulaC15H26F3NO2
Molecular Weight309.37 g/mol
Exact Mass309.19
IUPAC Namemethyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate
SMILESCOC(=O)C(NCC(F)(F)F)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H26F3NO2/c1-14(2,3)11-7-5-10(6-8-11)12(13(20)21-4)19-9-15(16,17)18/h10-12,19H,5-9H2,1-4H3
InChIKeyQTGMUTKLOQSMKY-UHFFFAOYSA-N
XLogP3.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate?
The IUPAC name of methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate (CID 104575568) is methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate.
What is the SMILES notation for methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate?
The canonical SMILES for methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate is COC(=O)C(NCC(F)(F)F)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate?
The InChIKey is QTGMUTKLOQSMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3NO2/c1-14(2,3)11-7-5-10(6-8-11)12(13(20)21-4)19-9-15(16,17)18/h10-12,19H,5-9H2,1-4H3.
What are the key properties of methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate?
methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate has a molecular weight of 309.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylcyclohexyl)-2-(2,2,2-trifluoroethylamino)acetate is sourced from PubChem (CID 104575568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).