methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

C12H20F3NO2 — CID 54892896

IUPACmethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCC1CCC(NCC(F)(F)F)(C(=O)OC)CC1
InChIInChI=1S/C12H20F3NO2/c1-3-9-4-6-11(7-5-9,10(17)18-2)16-8-12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyQUXXTYFGLDCAAU-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.65
Rot. Bonds4

About methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 54892896) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID54892896
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Namemethyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCC1CCC(NCC(F)(F)F)(C(=O)OC)CC1
InChIInChI=1S/C12H20F3NO2/c1-3-9-4-6-11(7-5-9,10(17)18-2)16-8-12(13,14)15/h9,16H,3-8H2,1-2H3
InChIKeyQUXXTYFGLDCAAU-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 54892896) is methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is CCC1CCC(NCC(F)(F)F)(C(=O)OC)CC1.
What is the InChIKey of methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is QUXXTYFGLDCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-3-9-4-6-11(7-5-9,10(17)18-2)16-8-12(13,14)15/h9,16H,3-8H2,1-2H3.
What are the key properties of methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 267.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54892896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).