N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 266804
• Molecular Formular: C14H11FN2S
• Molecular Mass: 258.3139432
• Monoisotopic Mass: 258.06269758
• SMILES: c1(nc2c(s1)cccc2)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H11FN2S/c15-11-7-5-10(6-8-11)9-16-14-17-12-3-1-2-4-13(12)18-14/h1-8H,9H2,(H,16,17)
• InChIKey: UQMCXRXWSMGGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
• Synonyms: N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD05792693
• PubChem SID: 164322714
• PubChem CID: 956335

CALCULATED PROPERTIES

• Acid pKa: 14.492935
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1348176
• LogD (pH = 7.4): 4.137639
• Log P: 4.137675
• Molar Refractivity: 71.6248 cm^3
• Polarizability: 27.827568 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 4.218

Product Information

• Purity: 95%