2-(3-fluorophenyl)pyrimidin-5-amine

• ChemBase ID: 260972
• Molecular Formular: C10H8FN3
• Molecular Mass: 189.1890232
• Monoisotopic Mass: 189.07022549
• SMILES: c1(ncc(cn1)N)c1cc(F)ccc1
• Canonical SMILES: Nc1cnc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C10H8FN3/c11-8-3-1-2-7(4-8)10-13-5-9(12)6-14-10/h1-6H,12H2
• InChIKey: AIHATZXQZIYIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)pyrimidin-5-amine
• IUPAC Traditional name: 2-(3-fluorophenyl)pyrimidin-5-amine
• Synonyms: 2-(3-fluorophenyl)pyrimidin-5-amine

Database IDs

• MDL Number: MFCD11180887
• PubChem SID: 164316882
• PubChem CID: 43142266

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7642474
• LogD (pH = 7.4): 1.7643192
• Log P: 1.7643201
• Molar Refractivity: 63.0502 cm^3
• Polarizability: 19.603865 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): 1.926

Product Information

• Purity: 95%