N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide

C9H18F3N3O — CID 87689324

IUPACN-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCN(CCCCN)CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-15(6-3-2-4-13)7-5-14-8(16)9(10,11)12/h2-7,13H2,1H3,(H,14,16)
InChIKeyYPEKZDYBTWNITL-UHFFFAOYSA-N
MW241.26 g/mol
LogP0.34
Rot. Bonds7

About N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide

N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide (PubChem CID 87689324) has the molecular formula C9H18F3N3O and a molecular weight of 241.26 g/mol. Its IUPAC name is N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide
PubChem CID87689324
Molecular FormulaC9H18F3N3O
Molecular Weight241.26 g/mol
Exact Mass241.14
IUPAC NameN-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide
SMILESCN(CCCCN)CCNC(=O)C(F)(F)F
InChIInChI=1S/C9H18F3N3O/c1-15(6-3-2-4-13)7-5-14-8(16)9(10,11)12/h2-7,13H2,1H3,(H,14,16)
InChIKeyYPEKZDYBTWNITL-UHFFFAOYSA-N
XLogP0.34
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
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-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide (CID 87689324) is N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide is CN(CCCCN)CCNC(=O)C(F)(F)F.
What is the InChIKey of N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is YPEKZDYBTWNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O/c1-15(6-3-2-4-13)7-5-14-8(16)9(10,11)12/h2-7,13H2,1H3,(H,14,16).
What are the key properties of N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide?
N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 241.26 g/mol, XLogP of 0.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-aminobutyl(methyl)amino]ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87689324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).