4-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidine

• ChemBase ID: 275203
• Molecular Formular: C5H7F3N2
• Molecular Mass: 152.1176896
• Monoisotopic Mass: 152.05613289
• SMILES: C(C1N=CNCC1)(F)(F)F
• Canonical SMILES: FC(C1CCNC=N1)(F)F
• InChI: InChI=1S/C5H7F3N2/c6-5(7,8)4-1-2-9-3-10-4/h3-4H,1-2H2,(H,9,10)
• InChIKey: GTTQXDRJBBZUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidine
• IUPAC Traditional name: 4-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidine
• Synonyms: 4-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidine

Database IDs

• MDL Number: MFCD18839126
• PubChem SID: 164331113
• PubChem CID: 54593577

CALCULATED PROPERTIES

• Acid pKa: 11.080107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8508453
• LogD (pH = 7.4): -0.4881091
• Log P: 0.39542472
• Molar Refractivity: 29.8426 cm^3
• Polarizability: 10.686312 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.09

Product Information

• Purity: 95%