oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium

C12H18F6N2O5P+ — CID 11668829

IUPACoxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
SMILESO=C(NCCCCO[P+](=O)OCCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6N2O5P/c13-11(14,15)9(21)19-5-1-3-7-24-26(23)25-8-4-2-6-20-10(22)12(16,17)18/h1-8H2,(H-,19,20,21,22)/p+1
InChIKeyRETAZYMKXHHFQA-UHFFFAOYSA-O
MW415.25 g/mol
LogP2.59
Rot. Bonds12

About oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium

oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium (PubChem CID 11668829) has the molecular formula C12H18F6N2O5P+ and a molecular weight of 415.25 g/mol. Its IUPAC name is oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium.

Molecular Properties

Compound Nameoxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
PubChem CID11668829
Molecular FormulaC12H18F6N2O5P+
Molecular Weight415.25 g/mol
Exact Mass415.09
IUPAC Nameoxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
SMILESO=C(NCCCCO[P+](=O)OCCCCNC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6N2O5P/c13-11(14,15)9(21)19-5-1-3-7-24-26(23)25-8-4-2-6-20-10(22)12(16,17)18/h1-8H2,(H-,19,20,21,22)/p+1
InChIKeyRETAZYMKXHHFQA-UHFFFAOYSA-O
XLogP2.59
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium with MolForge

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

Launch Full Analysis

Related Compounds

N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
CID 152610717
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
diethyl 5-[(2,2,2-trifluoroacetyl)amino]pentyl phosphate
CID 10711824
2,2,2-trifluoro-N-(3-formamidopropyl)acetamide
CID 110461270
dimethyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]sulfanium
CID 172843562
2,2,2-trifluoro-N-[3-[3,5,7,9,11,13,15-heptakis[3-[(2,2,2-trifluoroacetyl)amino]propyl]-2,4,6,8,10,12,14,16,17,18,19,20-dodecaoxa-1,3,5,7,9,11,13,15-octasilapentacyclo[9.5.1.13,9.15,15.17,13]icosan-1-yl]propyl]acetamide
CID 102410109
2,2,2-trifluoro-N-[3-(methoxyamino)propyl]acetamide
CID 130627633
ethyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734875

Frequently Asked Questions

What is the IUPAC name of oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?
The IUPAC name of oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium (CID 11668829) is oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium.
What is the SMILES notation for oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?
The canonical SMILES for oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium is O=C(NCCCCO[P+](=O)OCCCCNC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?
The InChIKey is RETAZYMKXHHFQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17F6N2O5P/c13-11(14,15)9(21)19-5-1-3-7-24-26(23)25-8-4-2-6-20-10(22)12(16,17)18/h1-8H2,(H-,19,20,21,22)/p+1.
What are the key properties of oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium?
oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium has a molecular weight of 415.25 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium is sourced from PubChem (CID 11668829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).