{3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanamine

• ChemBase ID: 262663
• Molecular Formular: C15H18FN5
• Molecular Mass: 287.3353232
• Monoisotopic Mass: 287.15462382
• SMILES: c1(N2CCN(c3c(cc(cc3)CN)F)CC2)ncccn1
• Canonical SMILES: NCc1ccc(c(c1)F)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H18FN5/c16-13-10-12(11-17)2-3-14(13)20-6-8-21(9-7-20)15-18-4-1-5-19-15/h1-5,10H,6-9,11,17H2
• InChIKey: DOGGULQIPCBSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanamine
• IUPAC Traditional name: {3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanamine
• Synonyms: {3-fluoro-4-[4-(pyrimidin-2-yl)piperazin-1-yl]phenyl}methanamine

Database IDs

• MDL Number: MFCD12913219
• PubChem SID: 164318573
• PubChem CID: 28965118

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.1630321
• Log P: 1.8432755
• Molar Refractivity: 82.3353 cm^3
• Polarizability: 30.0776 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1418105

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%