methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

C12H20F3NO2 — CID 79847155

IUPACmethyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCCC1(C)C
InChIInChI=1S/C12H20F3NO2/c1-10(2)6-4-5-7-11(10,9(17)18-3)16-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyYQSQHSACTWFEND-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.65
Rot. Bonds3

About methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate

methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 79847155) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID79847155
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Namemethyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCCCC1(C)C
InChIInChI=1S/C12H20F3NO2/c1-10(2)6-4-5-7-11(10,9(17)18-3)16-8-12(13,14)15/h16H,4-8H2,1-3H3
InChIKeyYQSQHSACTWFEND-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 79847155) is methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is COC(=O)C1(NCC(F)(F)F)CCCCC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is YQSQHSACTWFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-10(2)6-4-5-7-11(10,9(17)18-3)16-8-12(13,14)15/h16H,4-8H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 267.29 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79847155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).