1-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]ethan-1-amine

• ChemBase ID: 239359
• Molecular Formular: C11H10ClFN2S
• Molecular Mass: 256.7269032
• Monoisotopic Mass: 256.02372523
• SMILES: n1c(scc1c1cc(c(cc1)F)Cl)C(N)C
• Canonical SMILES: CC(c1scc(n1)c1ccc(c(c1)Cl)F)N
• InChI: InChI=1S/C11H10ClFN2S/c1-6(14)11-15-10(5-16-11)7-2-3-9(13)8(12)4-7/h2-6H,14H2,1H3
• InChIKey: IPXBGNZEHFYRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]ethan-1-amine
• IUPAC Traditional name: 1-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]ethanamine
• Synonyms: 1-[4-(3-chloro-4-fluorophenyl)-1,3-thiazol-2-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD14628790
• PubChem SID: 164295269
• PubChem CID: 61336833

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6850945
• LogD (pH = 7.4): 2.3679934
• Log P: 3.17956
• Molar Refractivity: 63.3461 cm^3
• Polarizability: 25.816235 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.71

Product Information

• Purity: 95%