bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate

C18H41F3N3O5P — CID 140602645

IUPACbis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=C(NCCCCOP(=O)([O-])[O-])C(F)(F)F
InChIInChI=1S/C6H11F3NO5P.2C6H15N/c7-6(8,9)5(11)10-3-1-2-4-15-16(12,13)14;2*1-4-7(5-2)6-3/h1-4H2,(H,10,11)(H2,12,13,14);2*4-6H2,1-3H3
InChIKeyKBRVEKAYCLBSDB-UHFFFAOYSA-N
MW467.51 g/mol
LogP-0.85
Rot. Bonds12

About bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate

bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate (PubChem CID 140602645) has the molecular formula C18H41F3N3O5P and a molecular weight of 467.51 g/mol. Its IUPAC name is bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate.

Molecular Properties

Compound Namebis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate
PubChem CID140602645
Molecular FormulaC18H41F3N3O5P
Molecular Weight467.51 g/mol
Exact Mass467.27
IUPAC Namebis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate
SMILESCC[NH+](CC)CC.CC[NH+](CC)CC.O=C(NCCCCOP(=O)([O-])[O-])C(F)(F)F
InChIInChI=1S/C6H11F3NO5P.2C6H15N/c7-6(8,9)5(11)10-3-1-2-4-15-16(12,13)14;2*1-4-7(5-2)6-3/h1-4H2,(H,10,11)(H2,12,13,14);2*4-6H2,1-3H3
InChIKeyKBRVEKAYCLBSDB-UHFFFAOYSA-N
XLogP-0.85
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 5-0.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,2,2-trifluoroacetyl)amino]butyl dihydrogen phosphate
CID 87493571
diethyl 5-[(2,2,2-trifluoroacetyl)amino]pentyl phosphate
CID 10711824
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
ethoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphinic acid
CID 59131645
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
oxo-bis[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphanium
CID 11668829
tert-butyl 4-[(2,2,2-trifluoroacetyl)amino]butyl carbonate
CID 152610717
butyl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 527830
2,2,2-trifluoro-N-[3-(methoxyamino)propyl]acetamide
CID 130627633
N-(3-methoxypropyl)-2,2-dimethylbutanamide
CID 4634900
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856

Frequently Asked Questions

What is the IUPAC name of bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate?
The IUPAC name of bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate (CID 140602645) is bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate.
What is the SMILES notation for bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate?
The canonical SMILES for bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate is CC[NH+](CC)CC.CC[NH+](CC)CC.O=C(NCCCCOP(=O)([O-])[O-])C(F)(F)F.
What is the InChIKey of bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate?
The InChIKey is KBRVEKAYCLBSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3NO5P.2C6H15N/c7-6(8,9)5(11)10-3-1-2-4-15-16(12,13)14;2*1-4-7(5-2)6-3/h1-4H2,(H,10,11)(H2,12,13,14);2*4-6H2,1-3H3.
What are the key properties of bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate?
bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate has a molecular weight of 467.51 g/mol, XLogP of -0.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethylazanium);4-[(2,2,2-trifluoroacetyl)amino]butyl phosphate is sourced from PubChem (CID 140602645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).