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

C11H18F3NO2 — CID 54892563

IUPACmethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCC(C)CC1
InChIInChI=1S/C11H18F3NO2/c1-8-3-5-10(6-4-8,9(16)17-2)15-7-11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeySMOZVPWPJRORGQ-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.26
Rot. Bonds3

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

methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (PubChem CID 54892563) has the molecular formula C11H18F3NO2 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
PubChem CID54892563
Molecular FormulaC11H18F3NO2
Molecular Weight253.26 g/mol
Exact Mass253.13
IUPAC Namemethyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate
SMILESCOC(=O)C1(NCC(F)(F)F)CCC(C)CC1
InChIInChI=1S/C11H18F3NO2/c1-8-3-5-10(6-4-8,9(16)17-2)15-7-11(12,13)14/h8,15H,3-7H2,1-2H3
InChIKeySMOZVPWPJRORGQ-UHFFFAOYSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate (CID 54892563) is methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is COC(=O)C1(NCC(F)(F)F)CCC(C)CC1.
What is the InChIKey of methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
The InChIKey is SMOZVPWPJRORGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2/c1-8-3-5-10(6-4-8,9(16)17-2)15-7-11(12,13)14/h8,15H,3-7H2,1-2H3.
What are the key properties of methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate?
methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate has a molecular weight of 253.26 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 54892563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).