N-{2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)(2H8)piperazin-1-yl]ethyl}formamide

• ChemBase ID: 157135
• Molecular Formular: C10H14Cl6N4O2
• Molecular Mass: 434.96176
• Monoisotopic Mass: 431.92479179
• SMILES: C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O
• Canonical SMILES: O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O
• InChI: InChI=1S/C10H14Cl6N4O2/c11-9(12,13)7(17-5-21)19-1-2-20(4-3-19)8(18-6-22)10(14,15)16/h5-8H,1-4H2,(H,17,21)(H,18,22)
• InChIKey: RROQIUMZODEXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)(^2H₈)piperazin-1-yl]ethyl}formamide
• IUPAC Traditional name: N-{2,2,2-trichloro-1-[4-(2,2,2-trichloro-1-formamidoethyl)(^2H₈)piperazin-1-yl]ethyl}formamide
• Synonyms: 1,4-Bis(2,2,2-trichloro-1-formamidoethyl)piperazine-d8; N,N′-(2,2,2,2′,2′,2′-Hexachloro-1,1′-piperazin-d8-1,4-diyl-diethyl)bis-formamide; N-{2,2,2-Trichloro-1-[4-(2,2,2-trichloro-1-formylamino-ethyl)piperazin-d8-1-yl]ethyl}formamide; Triforine-d8; 1,4-双(2,2,2-三氯-1-甲酰氨基乙基)哌嗪-d8; N,N′-(2,2,2,2′,2′,2′-六氯-1,1′-哌嗪-d8-1,4-二基-二乙基)双甲酰胺; N-{2,2,2-三氯-1-[4-(2,2,2-三氯-1-甲酰氨基-乙基)哌嗪-d8-1-基]乙基}甲酰胺; 嗪氨灵-d8

Database IDs

• CAS Number: 948595-12-8
• MDL Number: MFCD09037345
• PubChem SID: 24860977; 162251272
• PubChem CID: 16212229

CALCULATED PROPERTIES

• Acid pKa: 7.742605
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.783484
• LogD (pH = 7.4): 1.6275631
• Log P: 1.7856854
• Molar Refractivity: 91.2286 cm^3
• Polarizability: 35.477238 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• German water hazard class: 2
• Risk Statements: 52/53
• Safety Statements: 61

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C10D8H6Cl6N4O2

DETAILS

Sigma Aldrich - 34165

Legal Information
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