N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C12H25F3N2O — CID 55089722

IUPACN-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCOCCCCNCCN(CC)CC(F)(F)F
InChIInChI=1S/C12H25F3N2O/c1-3-17(11-12(13,14)15)9-8-16-7-5-6-10-18-4-2/h16H,3-11H2,1-2H3
InChIKeyREBHCPJGKNKSKP-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.28
Rot. Bonds11

About N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 55089722) has the molecular formula C12H25F3N2O and a molecular weight of 270.34 g/mol. Its IUPAC name is N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID55089722
Molecular FormulaC12H25F3N2O
Molecular Weight270.34 g/mol
Exact Mass270.19
IUPAC NameN-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCCOCCCCNCCN(CC)CC(F)(F)F
InChIInChI=1S/C12H25F3N2O/c1-3-17(11-12(13,14)15)9-8-16-7-5-6-10-18-4-2/h16H,3-11H2,1-2H3
InChIKeyREBHCPJGKNKSKP-UHFFFAOYSA-N
XLogP2.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 55089722) is N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is CCOCCCCNCCN(CC)CC(F)(F)F.
What is the InChIKey of N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is REBHCPJGKNKSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N2O/c1-3-17(11-12(13,14)15)9-8-16-7-5-6-10-18-4-2/h16H,3-11H2,1-2H3.
What are the key properties of N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 270.34 g/mol, XLogP of 2.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxybutyl)-N'-ethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 55089722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).