5-[(2-amino-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile

• ChemBase ID: 240602
• Molecular Formular: C11H8FN3S
• Molecular Mass: 233.2647232
• Monoisotopic Mass: 233.04229649
• SMILES: c1(ncc(s1)Cc1cc(C#N)c(cc1)F)N
• Canonical SMILES: N#Cc1cc(ccc1F)Cc1cnc(s1)N
• InChI: InChI=1S/C11H8FN3S/c12-10-2-1-7(3-8(10)5-13)4-9-6-15-11(14)16-9/h1-3,6H,4H2,(H2,14,15)
• InChIKey: GKDMUNGCKHPJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-amino-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile
• IUPAC Traditional name: 5-[(2-amino-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile
• Synonyms: 5-[(2-amino-1,3-thiazol-5-yl)methyl]-2-fluorobenzonitrile

Database IDs

• MDL Number: MFCD16732314
• PubChem SID: 164296512
• PubChem CID: 62316163

CALCULATED PROPERTIES

• Acid pKa: 17.435104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5150607
• LogD (pH = 7.4): 2.707132
• Log P: 2.7103941
• Molar Refractivity: 61.0534 cm^3
• Polarizability: 22.14093 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.872

Product Information

• Purity: 95%