N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine

C12H25F3N2O — CID 54962021

IUPACN',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCCCOCC(F)(F)F
InChIInChI=1S/C12H25F3N2O/c1-3-17(4-2)9-5-7-16-8-6-10-18-11-12(13,14)15/h16H,3-11H2,1-2H3
InChIKeyNGKUOLVAOKXYRJ-UHFFFAOYSA-N
MW270.34 g/mol
LogP2.28
Rot. Bonds11

About N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine

N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine (PubChem CID 54962021) has the molecular formula C12H25F3N2O and a molecular weight of 270.34 g/mol. Its IUPAC name is N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
PubChem CID54962021
Molecular FormulaC12H25F3N2O
Molecular Weight270.34 g/mol
Exact Mass270.19
IUPAC NameN',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCCCOCC(F)(F)F
InChIInChI=1S/C12H25F3N2O/c1-3-17(4-2)9-5-7-16-8-6-10-18-11-12(13,14)15/h16H,3-11H2,1-2H3
InChIKeyNGKUOLVAOKXYRJ-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'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine (CID 54962021) is N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine is CCN(CC)CCCNCCCOCC(F)(F)F.
What is the InChIKey of N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine?
The InChIKey is NGKUOLVAOKXYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N2O/c1-3-17(4-2)9-5-7-16-8-6-10-18-11-12(13,14)15/h16H,3-11H2,1-2H3.
What are the key properties of N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine?
N',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-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',N'-diethyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diamine is sourced from PubChem (CID 54962021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).