5,5-difluoro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8,11-tetraen-11-amine

• ChemBase ID: 272726
• Molecular Formular: C8H4F2N2O2S
• Molecular Mass: 230.1913664
• Monoisotopic Mass: 229.99615482
• SMILES: C1(Oc2c(O1)cc1sc(nc1c2)N)(F)F
• Canonical SMILES: Nc1sc2c(n1)cc1c(c2)OC(O1)(F)F
• InChI: InChI=1S/C8H4F2N2O2S/c9-8(10)13-4-1-3-6(2-5(4)14-8)15-7(11)12-3/h1-2H,(H2,11,12)
• InChIKey: HJFWUSQQWRARDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-difluoro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• IUPAC Traditional name: 5,5-difluoro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,11-tetraen-11-amine
• Synonyms: 5,5-difluoro-4,6-dioxa-10-thia-12-azatricyclo[7.3.0.0^{3,7}]dodeca-1(9),2,7,11-tetraen-11-amine

Database IDs

• MDL Number: MFCD11189727
• PubChem SID: 164328636
• PubChem CID: 28941924

CALCULATED PROPERTIES

• Acid pKa: 16.534718
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.907743
• LogD (pH = 7.4): 2.983706
• Log P: 2.9847736
• Molar Refractivity: 45.1392 cm^3
• Polarizability: 18.877417 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 3.938

Product Information

• Purity: 95%