N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine

C8H17F3N2O2S — CID 103366402

IUPACN'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine
SMILESCN(CCS(C)(=O)=O)CC(CN)C(F)(F)F
InChIInChI=1S/C8H17F3N2O2S/c1-13(3-4-16(2,14)15)6-7(5-12)8(9,10)11/h7H,3-6,12H2,1-2H3
InChIKeyKZPJCUZBCNVCDM-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.10
Rot. Bonds6

About N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine

N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine (PubChem CID 103366402) has the molecular formula C8H17F3N2O2S and a molecular weight of 262.30 g/mol. Its IUPAC name is N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine
PubChem CID103366402
Molecular FormulaC8H17F3N2O2S
Molecular Weight262.30 g/mol
Exact Mass262.10
IUPAC NameN'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine
SMILESCN(CCS(C)(=O)=O)CC(CN)C(F)(F)F
InChIInChI=1S/C8H17F3N2O2S/c1-13(3-4-16(2,14)15)6-7(5-12)8(9,10)11/h7H,3-6,12H2,1-2H3
InChIKeyKZPJCUZBCNVCDM-UHFFFAOYSA-N
XLogP0.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine (CID 103366402) is N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine is CN(CCS(C)(=O)=O)CC(CN)C(F)(F)F.
What is the InChIKey of N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine?
The InChIKey is KZPJCUZBCNVCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F3N2O2S/c1-13(3-4-16(2,14)15)6-7(5-12)8(9,10)11/h7H,3-6,12H2,1-2H3.
What are the key properties of N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine?
N'-methyl-N'-(2-methylsulfonylethyl)-2-(trifluoromethyl)propane-1,3-diamine has a molecular weight of 262.30 g/mol, XLogP of 0.10, 6 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)-2-(trifluoromethyl)propane-1,3-diamine is sourced from PubChem (CID 103366402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).