N-benzyl-4,6-difluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 116295
• Molecular Formular: C14H10F2N2S
• Molecular Mass: 276.3044064
• Monoisotopic Mass: 276.05327577
• SMILES: n1c2c(sc1NCc1ccccc1)cc(cc2F)F
• Canonical SMILES: Fc1cc(F)c2c(c1)sc(n2)NCc1ccccc1
• InChI: InChI=1S/C14H10F2N2S/c15-10-6-11(16)13-12(7-10)19-14(18-13)17-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,17,18)
• InChIKey: QCHPDFCUVUDKNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4,6-difluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-4,6-difluoro-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-4,6-difluoro-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD09743203
• PubChem SID: 162102316
• PubChem CID: 42281695

CALCULATED PROPERTIES

• Acid pKa: 14.844847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2802134
• LogD (pH = 7.4): 4.280375
• Log P: 4.280377
• Molar Refractivity: 71.8412 cm^3
• Polarizability: 27.510027 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.13

Product Information

• Purity: 95+%