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

C12H20F3NO2 — CID 54892996

IUPACethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCC(C)CC1
InChIInChI=1S/C12H20F3NO2/c1-3-18-10(17)11(16-8-12(13,14)15)6-4-9(2)5-7-11/h9,16H,3-8H2,1-2H3
InChIKeyGKLFSRZSSYAQEL-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.65
Rot. Bonds4

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

ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 54892996) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID54892996
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Nameethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NCC(F)(F)F)CCC(C)CC1
InChIInChI=1S/C12H20F3NO2/c1-3-18-10(17)11(16-8-12(13,14)15)6-4-9(2)5-7-11/h9,16H,3-8H2,1-2H3
InChIKeyGKLFSRZSSYAQEL-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 ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 54892996) is ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NCC(F)(F)F)CCC(C)CC1.
What is the InChIKey of ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is GKLFSRZSSYAQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-3-18-10(17)11(16-8-12(13,14)15)6-4-9(2)5-7-11/h9,16H,3-8H2,1-2H3.
What are the key properties of ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
ethyl 4-methyl-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 ethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54892996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).