4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

• ChemBase ID: 258966
• Molecular Formular: C11H11FN2S
• Molecular Mass: 222.2818432
• Monoisotopic Mass: 222.06269758
• SMILES: n1c(csc1C)CNc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NCc1csc(n1)C
• InChI: InChI=1S/C11H11FN2S/c1-8-14-11(7-15-8)6-13-10-4-2-9(12)3-5-10/h2-5,7,13H,6H2,1H3
• InChIKey: ZYNRRJSFSMITPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
• IUPAC Traditional name: 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
• Synonyms: 4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

Database IDs

• MDL Number: MFCD11170748
• PubChem SID: 164314876
• PubChem CID: 28781046

CALCULATED PROPERTIES

• Acid pKa: 19.994394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.172439
• LogD (pH = 7.4): 2.1764767
• Log P: 2.1765285
• Molar Refractivity: 60.2077 cm^3
• Polarizability: 22.119352 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.377

Product Information

• Purity: 95%