bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate

C20H45F3N3O7P — CID 171931035

IUPACbis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
SMILESCCN(CC)CC.CCN(CC)CC.O=C(NCCOCCOCCOP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C8H15F3NO7P.2C6H15N/c9-8(10,11)7(13)12-1-2-17-3-4-18-5-6-19-20(14,15)16;2*1-4-7(5-2)6-3/h1-6H2,(H,12,13)(H2,14,15,16);2*4-6H2,1-3H3
InChIKeyMLZOTQDGZVWMLX-UHFFFAOYSA-N
MW527.56 g/mol
LogP2.50
Rot. Bonds16

About bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate

bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate (PubChem CID 171931035) has the molecular formula C20H45F3N3O7P and a molecular weight of 527.56 g/mol. Its IUPAC name is bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Namebis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
PubChem CID171931035
Molecular FormulaC20H45F3N3O7P
Molecular Weight527.56 g/mol
Exact Mass527.29
IUPAC Namebis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate
SMILESCCN(CC)CC.CCN(CC)CC.O=C(NCCOCCOCCOP(=O)(O)O)C(F)(F)F
InChIInChI=1S/C8H15F3NO7P.2C6H15N/c9-8(10,11)7(13)12-1-2-17-3-4-18-5-6-19-20(14,15)16;2*1-4-7(5-2)6-3/h1-6H2,(H,12,13)(H2,14,15,16);2*4-6H2,1-3H3
InChIKeyMLZOTQDGZVWMLX-UHFFFAOYSA-N
XLogP2.50
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.56
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethyl carbamate
CID 175081117
2,2,2-trifluoro-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 86639757
ethoxy-[3-[(2,2,2-trifluoroacetyl)amino]propyl]phosphinic acid
CID 59131645
N,N-diethylethanamine;2-[(2,2,2-trifluoroacetyl)amino]acetic acid
CID 86184993
2-[3-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]propanoylamino]ethyl dihydrogen phosphate
CID 175835823
N-(4-ethoxybutyl)-2,2,2-trifluoroacetamide
CID 130756999
diethyl 5-[(2,2,2-trifluoroacetyl)amino]pentyl phosphate
CID 10711824
N-[2-[2-[2-[2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethyl]-2,2,2-trifluoroacetamide
CID 88925286
2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate
CID 175565689
N-[2-(2-aminoethoxy)ethyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide;hydrochloride
CID 156792788
2,2,2-trifluoro-N-[2-[(triethoxy-lambda5-phosphanylidene)amino]ethyl]acetamide
CID 13173260

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate?
The IUPAC name of bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate (CID 171931035) is bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate?
The canonical SMILES for bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate is CCN(CC)CC.CCN(CC)CC.O=C(NCCOCCOCCOP(=O)(O)O)C(F)(F)F.
What is the InChIKey of bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate?
The InChIKey is MLZOTQDGZVWMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3NO7P.2C6H15N/c9-8(10,11)7(13)12-1-2-17-3-4-18-5-6-19-20(14,15)16;2*1-4-7(5-2)6-3/h1-6H2,(H,12,13)(H2,14,15,16);2*4-6H2,1-3H3.
What are the key properties of bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate?
bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate has a molecular weight of 527.56 g/mol, XLogP of 2.50, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethylethanamine);2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]ethoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 171931035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).