2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide

C13H16F9N3O3 — CID 15932524

IUPAC2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide
SMILESO=C(NCCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F9N3O3/c14-11(15,16)8(26)23-4-1-2-6-25(10(28)13(20,21)22)7-3-5-24-9(27)12(17,18)19/h1-7H2,(H,23,26)(H,24,27)
InChIKeyJSBLZFOYYFWYPH-UHFFFAOYSA-N
MW433.27 g/mol
LogP1.90
Rot. Bonds9

About 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide

2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide (PubChem CID 15932524) has the molecular formula C13H16F9N3O3 and a molecular weight of 433.27 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide
PubChem CID15932524
Molecular FormulaC13H16F9N3O3
Molecular Weight433.27 g/mol
Exact Mass433.10
IUPAC Name2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide
SMILESO=C(NCCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F9N3O3/c14-11(15,16)8(26)23-4-1-2-6-25(10(28)13(20,21)22)7-3-5-24-9(27)12(17,18)19/h1-7H2,(H,23,26)(H,24,27)
InChIKeyJSBLZFOYYFWYPH-UHFFFAOYSA-N
XLogP1.90
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 51.90
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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Related Compounds

2,2,2-Trifluoro-N-[4-(2,2,2-trifluoro-acetylamino)-butyl]-acetamide
CID 581000
2,2,2-trifluoro-N-[3-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butylamino]propyl]acetamide
CID 388776
2,2,3,3-Tetrafluoro-N-[3-(2,2,3,3-tetrafluoro-propionylamino)-propyl]-propionamide
CID 648167
N,N'-Bis(heptafluorobutyryl)putrescine
CID 614611
N-[3-(dimethylamino)propyl]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5094771
Spermidine, N,N',N''-triacetyl-
CID 14365608
2,2,2-trifluoro-N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]acetamide
CID 389609
N,N'-bis(Perfluorobutanoyl)1,5-pentanediamine
CID 3089628
N,N'-bis(Perfluorobutanoyl)1,3-propanediamine
CID 3817196
Acetamide, N,N'-1,6-hexanediylbis[2,2,2-trifluoro-
CID 5052022
2,2,2-trifluoro-N-{9-[(trifluoroacetyl)amino]nonyl}acetamide
CID 4197087
N1,N3-bis(2-(2,2,2-trifluoroacetamido)ethyl)-propane-1,3-diaminium trifluoroacetate
CID 46899573

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide (CID 15932524) is 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide is O=C(NCCCCN(CCCNC(=O)C(F)(F)F)C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide?
The InChIKey is JSBLZFOYYFWYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F9N3O3/c14-11(15,16)8(26)23-4-1-2-6-25(10(28)13(20,21)22)7-3-5-24-9(27)12(17,18)19/h1-7H2,(H,23,26)(H,24,27).
What are the key properties of 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide?
2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide has a molecular weight of 433.27 g/mol, XLogP of 1.90, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-[(2,2,2-trifluoroacetyl)-[3-[(2,2,2-trifluoroacetyl)amino]propyl]amino]butyl]acetamide is sourced from PubChem (CID 15932524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).