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

C13H24F3NO3S — CID 103215868

IUPACN-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCNC(COCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-3-17-12(8-20-9-13(14,15)16)10-5-4-6-11(7-10)21(2,18)19/h10-12,17H,3-9H2,1-2H3
InChIKeyVGWHKWPLUNMLGJ-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.15
Rot. Bonds7

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

N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 103215868) has the molecular formula C13H24F3NO3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID103215868
Molecular FormulaC13H24F3NO3S
Molecular Weight331.40 g/mol
Exact Mass331.14
IUPAC NameN-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESCCNC(COCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C13H24F3NO3S/c1-3-17-12(8-20-9-13(14,15)16)10-5-4-6-11(7-10)21(2,18)19/h10-12,17H,3-9H2,1-2H3
InChIKeyVGWHKWPLUNMLGJ-UHFFFAOYSA-N
XLogP2.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine (CID 103215868) is N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine is CCNC(COCC(F)(F)F)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is VGWHKWPLUNMLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3NO3S/c1-3-17-12(8-20-9-13(14,15)16)10-5-4-6-11(7-10)21(2,18)19/h10-12,17H,3-9H2,1-2H3.
What are the key properties of N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine?
N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 331.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-methylsulfonylcyclohexyl)-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 103215868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).