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

C9H19F3N2O — CID 62559721

IUPACN-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCOCCCNCCN(C)CC(F)(F)F
InChIInChI=1S/C9H19F3N2O/c1-14(8-9(10,11)12)6-5-13-4-3-7-15-2/h13H,3-8H2,1-2H3
InChIKeyPMCRCQWUCKQVCG-UHFFFAOYSA-N
MW228.26 g/mol
LogP1.11
Rot. Bonds8

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

N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 62559721) has the molecular formula C9H19F3N2O and a molecular weight of 228.26 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID62559721
Molecular FormulaC9H19F3N2O
Molecular Weight228.26 g/mol
Exact Mass228.14
IUPAC NameN-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCOCCCNCCN(C)CC(F)(F)F
InChIInChI=1S/C9H19F3N2O/c1-14(8-9(10,11)12)6-5-13-4-3-7-15-2/h13H,3-8H2,1-2H3
InChIKeyPMCRCQWUCKQVCG-UHFFFAOYSA-N
XLogP1.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 51.11
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-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 62559721) is N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is COCCCNCCN(C)CC(F)(F)F.
What is the InChIKey of N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is PMCRCQWUCKQVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F3N2O/c1-14(8-9(10,11)12)6-5-13-4-3-7-15-2/h13H,3-8H2,1-2H3.
What are the key properties of N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 228.26 g/mol, XLogP of 1.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N'-methyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 62559721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).