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

C8H17F3N2O2S — CID 79858313

IUPACN'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCN(CCNCC(F)(F)F)CCS(C)(=O)=O
InChIInChI=1S/C8H17F3N2O2S/c1-13(5-6-16(2,14)15)4-3-12-7-8(9,10)11/h12H,3-7H2,1-2H3
InChIKeyPWZBETGDJNXMLY-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.11
Rot. Bonds7

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

N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 79858313) has the molecular formula C8H17F3N2O2S and a molecular weight of 262.30 g/mol. Its IUPAC name is N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID79858313
Molecular FormulaC8H17F3N2O2S
Molecular Weight262.30 g/mol
Exact Mass262.10
IUPAC NameN'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCN(CCNCC(F)(F)F)CCS(C)(=O)=O
InChIInChI=1S/C8H17F3N2O2S/c1-13(5-6-16(2,14)15)4-3-12-7-8(9,10)11/h12H,3-7H2,1-2H3
InChIKeyPWZBETGDJNXMLY-UHFFFAOYSA-N
XLogP0.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.11
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'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 79858313) is N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CN(CCNCC(F)(F)F)CCS(C)(=O)=O.
What is the InChIKey of N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is PWZBETGDJNXMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2O2S/c1-13(5-6-16(2,14)15)4-3-12-7-8(9,10)11/h12H,3-7H2,1-2H3.
What are the key properties of N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 262.30 g/mol, XLogP of 0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(2-methylsulfonylethyl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 79858313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).