N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C9H19F3N2O2S — CID 55089721

IUPACN'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CCNCCS(C)(=O)=O)CC(F)(F)F
InChIInChI=1S/C9H19F3N2O2S/c1-3-14(8-9(10,11)12)6-4-13-5-7-17(2,15)16/h13H,3-8H2,1-2H3
InChIKeyIIPVLAMZKZSJKT-UHFFFAOYSA-N
MW276.32 g/mol
LogP0.50
Rot. Bonds8

About N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 55089721) has the molecular formula C9H19F3N2O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID55089721
Molecular FormulaC9H19F3N2O2S
Molecular Weight276.32 g/mol
Exact Mass276.11
IUPAC NameN'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCN(CCNCCS(C)(=O)=O)CC(F)(F)F
InChIInChI=1S/C9H19F3N2O2S/c1-3-14(8-9(10,11)12)6-4-13-5-7-17(2,15)16/h13H,3-8H2,1-2H3
InChIKeyIIPVLAMZKZSJKT-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 55089721) is N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCN(CCNCCS(C)(=O)=O)CC(F)(F)F.
What is the InChIKey of N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is IIPVLAMZKZSJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2O2S/c1-3-14(8-9(10,11)12)6-4-13-5-7-17(2,15)16/h13H,3-8H2,1-2H3.
What are the key properties of N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 276.32 g/mol, XLogP of 0.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-(2-methylsulfonylethyl)-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 55089721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).