2-[4-(4-fluorophenyl)pyrimidin-2-yl]ethan-1-amine hydrochloride

• ChemBase ID: 815536
• Molecular Formular: C12H13ClFN3
• Molecular Mass: 253.7031232
• Monoisotopic Mass: 253.07820333
• SMILES: Cl.C(Cc1nc(ccn1)c1ccc(cc1)F)N
• Canonical SMILES: NCCc1nccc(n1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C12H12FN3.ClH/c13-10-3-1-9(2-4-10)11-6-8-15-12(16-11)5-7-14;/h1-4,6,8H,5,7,14H2;1H
• InChIKey: WHRPQEMKCRRCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)pyrimidin-2-yl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)pyrimidin-2-yl]ethanamine hydrochloride
• Synonyms: 2-(4-(4-fluorophenyl)pyrimidin-2-yl)ethanamine hydrochloride

Database IDs

• CAS Number: 1196154-57-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1045877
• LogD (pH = 7.4): 0.048944004
• Log P: 2.027048
• Molar Refractivity: 60.3864 cm^3
• Polarizability: 24.269842 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%