4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 61875
• Molecular Formular: C15H10F3IN2O4
• Molecular Mass: 466.1505796
• Monoisotopic Mass: 465.96373947
• SMILES: C1(=CNc2cc(C(F)(F)F)c(C#N)cc2I)C(=O)OC(OC1=O)(C)C
• Canonical SMILES: N#Cc1cc(I)c(cc1C(F)(F)F)NC=C1C(=O)OC(OC1=O)(C)C
• InChI: InChI=1S/C15H10F3IN2O4/c1-14(2)24-12(22)8(13(23)25-14)6-21-11-4-9(15(16,17)18)7(5-20)3-10(11)19/h3-4,6,21H,1-2H3
• InChIKey: ZWKORYYKIIVOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile; 4-{[(2,2-Dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-amino}-5-iodo-2-(trifluoromethyl)benzonitrile

Database IDs

• MDL Number: MFCD20921595
• PubChem SID: 162027614
• PubChem CID: 66545204

CALCULATED PROPERTIES

• Acid pKa: 10.976254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.801594
• LogD (pH = 7.4): 3.8014858
• Log P: 3.8015954
• Molar Refractivity: 90.6345 cm^3
• Polarizability: 33.601604 Å^3
• Polar Surface Area: 88.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 226 dec °C; 225-226°C(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%