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207569-16-2 molecular structure
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N-(2-{bis[2-(trifluoroacetamido)ethyl]amino}ethyl)-2,2,2-trifluoroacetamide

ChemBase ID: 147699
Molecular Formular: C12H15F9N4O3
Molecular Mass: 434.2581288
Monoisotopic Mass: 434.10004434
SMILES and InChIs

SMILES:
C(CN(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)NCCN(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F
InChI:
InChI=1S/C12H15F9N4O3/c13-10(14,15)7(26)22-1-4-25(5-2-23-8(27)11(16,17)18)6-3-24-9(28)12(19,20)21/h1-6H2,(H,22,26)(H,23,27)(H,24,28)
InChIKey:
YFDXKLHAJTVRDJ-UHFFFAOYSA-N

Cite this record

CBID:147699 http://www.chembase.cn/molecule-147699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-{bis[2-(trifluoroacetamido)ethyl]amino}ethyl)-2,2,2-trifluoroacetamide
IUPAC Traditional name
N-(2-{bis[2-(trifluoroacetamido)ethyl]amino}ethyl)-2,2,2-trifluoroacetamide
Synonyms
N,N′,N′′-(2,2′,2′′-Nitrilotriethyl)tris(2,2,2-trifluoroacetamide)
N,N′,N′′-(2,2′,2′′-次氮基三乙基)三(2,2,2-三氟乙酰胺)
CAS Number
207569-16-2
MDL Number
MFCD00192350
PubChem SID
24865534
162241884
PubChem CID
3640837

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
410578 external link Add to cart Please log in.
Data Source Data ID
PubChem 3640837 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7480676  H Acceptors
H Donor LogD (pH = 5.5) -2.5349822 
LogD (pH = 7.4) -2.5607567  Log P -1.0357862 
Molar Refractivity 75.1995 cm3 Polarizability 27.428738 Å3
Polar Surface Area 90.54 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
106-109 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(CF3CONHCH2CH2)3N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 410578 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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