N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide

C10H20F3N3O — CID 57077229

IUPACN-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide
SMILESCC(N)CCNCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-8(14)4-7-15-5-2-3-6-16-9(17)10(11,12)13/h8,15H,2-7,14H2,1H3,(H,16,17)
InChIKeyPTKBONNXQHBVIV-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.77
Rot. Bonds8

About N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide

N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide (PubChem CID 57077229) has the molecular formula C10H20F3N3O and a molecular weight of 255.28 g/mol. Its IUPAC name is N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide
PubChem CID57077229
Molecular FormulaC10H20F3N3O
Molecular Weight255.28 g/mol
Exact Mass255.16
IUPAC NameN-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide
SMILESCC(N)CCNCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H20F3N3O/c1-8(14)4-7-15-5-2-3-6-16-9(17)10(11,12)13/h8,15H,2-7,14H2,1H3,(H,16,17)
InChIKeyPTKBONNXQHBVIV-UHFFFAOYSA-N
XLogP0.77
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
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-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide (CID 57077229) is N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide is CC(N)CCNCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide?
The InChIKey is PTKBONNXQHBVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O/c1-8(14)4-7-15-5-2-3-6-16-9(17)10(11,12)13/h8,15H,2-7,14H2,1H3,(H,16,17).
What are the key properties of N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide?
N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide has a molecular weight of 255.28 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-aminobutylamino)butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57077229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).