1-(3,4-difluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase ID: 116670
• Molecular Formular: C13H12F2N2
• Molecular Mass: 234.2445864
• Monoisotopic Mass: 234.09685483
• SMILES: c12n(ccc2)CCNC1c1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)C1NCCn2c1ccc2
• InChI: InChI=1S/C13H12F2N2/c14-10-4-3-9(8-11(10)15)13-12-2-1-6-17(12)7-5-16-13/h1-4,6,8,13,16H,5,7H2
• InChIKey: MFICLFNZXYXVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC Traditional name: 1-(3,4-difluorophenyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• Synonyms: 1-(3,4-difluorophenyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

Database IDs

• MDL Number: MFCD11986806
• PubChem SID: 162102188
• PubChem CID: 44116791

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.91577405
• LogD (pH = 7.4): 2.4237442
• Log P: 2.653275
• Molar Refractivity: 61.5856 cm^3
• Polarizability: 23.19867 Å^3
• Polar Surface Area: 16.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.871

Product Information

• Purity: 95+%