N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine

C12H22F3NO3S — CID 103215871

IUPACN-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCNC(COCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H22F3NO3S/c1-16-11(7-19-8-12(13,14)15)9-4-3-5-10(6-9)20(2,17)18/h9-11,16H,3-8H2,1-2H3
InChIKeyDTBQUKKSLPHKGQ-UHFFFAOYSA-N
MW317.37 g/mol
LogP1.76
Rot. Bonds6

About N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine

N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103215871) has the molecular formula C12H22F3NO3S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103215871
Molecular FormulaC12H22F3NO3S
Molecular Weight317.37 g/mol
Exact Mass317.13
IUPAC NameN-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCNC(COCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C12H22F3NO3S/c1-16-11(7-19-8-12(13,14)15)9-4-3-5-10(6-9)20(2,17)18/h9-11,16H,3-8H2,1-2H3
InChIKeyDTBQUKKSLPHKGQ-UHFFFAOYSA-N
XLogP1.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103215871) is N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine is CNC(COCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is DTBQUKKSLPHKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO3S/c1-16-11(7-19-8-12(13,14)15)9-4-3-5-10(6-9)20(2,17)18/h9-11,16H,3-8H2,1-2H3.
What are the key properties of N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 317.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103215871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).