N-(3-fluoro-4-methylphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 248356
• Molecular Formular: C14H11FN2S
• Molecular Mass: 258.3139432
• Monoisotopic Mass: 258.06269758
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H11FN2S/c1-9-6-7-10(8-11(9)15)16-14-17-12-4-2-3-5-13(12)18-14/h2-8H,1H3,(H,16,17)
• InChIKey: RTMGZIDBXNDCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluoro-4-methylphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(3-fluoro-4-methylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: N-(3-fluoro-4-methylphenyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD06655534
• PubChem SID: 164304266
• PubChem CID: 4962099

CALCULATED PROPERTIES

• Acid pKa: 12.822001
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.892815
• LogD (pH = 7.4): 4.8937573
• Log P: 4.8937707
• Molar Refractivity: 70.3458 cm^3
• Polarizability: 27.755527 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.304

Product Information

• Purity: 95%