N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C9H17F3N2S — CID 62559627

IUPACN'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCN(CCNCC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H17F3N2S/c1-14(8-2-5-15-6-8)4-3-13-7-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyLAEZPPKRWOEUSG-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.58
Rot. Bonds5

About N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 62559627) has the molecular formula C9H17F3N2S and a molecular weight of 242.31 g/mol. Its IUPAC name is N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID62559627
Molecular FormulaC9H17F3N2S
Molecular Weight242.31 g/mol
Exact Mass242.11
IUPAC NameN'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCN(CCNCC(F)(F)F)C1CCSC1
InChIInChI=1S/C9H17F3N2S/c1-14(8-2-5-15-6-8)4-3-13-7-9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyLAEZPPKRWOEUSG-UHFFFAOYSA-N
XLogP1.58
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 62559627) is N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CN(CCNCC(F)(F)F)C1CCSC1.
What is the InChIKey of N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is LAEZPPKRWOEUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2S/c1-14(8-2-5-15-6-8)4-3-13-7-9(10,11)12/h8,13H,2-7H2,1H3.
What are the key properties of N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 242.31 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(thiolan-3-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 62559627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).