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: 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

NAMES AND DATABASE IDS

Names

• 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)

Database IDs

• CAS Number: 207569-16-2
• MDL Number: MFCD00192350
• PubChem SID: 162241884; 24865534
• PubChem CID: 3640837

CALCULATED PROPERTIES

• Acid pKa: 2.7480676
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5349822
• LogD (pH = 7.4): -2.5607567
• Log P: -1.0357862
• Molar Refractivity: 75.1995 cm^3
• Polarizability: 27.428738 Å^3
• Polar Surface Area: 90.54 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-109 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CF3CONHCH2CH2)3N

DETAILS

Sigma Aldrich - 410578

Packaging
5, 25 g in glass bottle