4-(2-fluoropropan-2-yl)pyrimidine-5-carbonitrile

• ChemBase ID: 797932
• Molecular Formular: C8H8FN3
• Molecular Mass: 165.1676232
• Monoisotopic Mass: 165.07022549
• SMILES: c1(c(ncnc1)C(C)(C)F)C#N
• Canonical SMILES: N#Cc1cncnc1C(F)(C)C
• InChI: InChI=1S/C8H8FN3/c1-8(2,9)7-6(3-10)4-11-5-12-7/h4-5H,1-2H3
• InChIKey: UPWCPAJBQKHINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluoropropan-2-yl)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-(2-fluoropropan-2-yl)pyrimidine-5-carbonitrile
• Synonyms: 4-(2-fluoropropan-2-yl)pyrimidine-5-carbonitrile

Database IDs

• CAS Number: 1427195-26-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1125757
• LogD (pH = 7.4): 1.1125757
• Log P: 1.1125757
• Molar Refractivity: 42.2527 cm^3
• Polarizability: 15.63801 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%