4-chloro-6-(fluoromethyl)-1,3,5-triazin-2-amine

• ChemBase ID: 248092
• Molecular Formular: C4H4ClFN4
• Molecular Mass: 162.5527632
• Monoisotopic Mass: 162.01085205
• SMILES: n1c(nc(nc1Cl)CF)N
• Canonical SMILES: FCc1nc(N)nc(n1)Cl
• InChI: InChI=1S/C4H4ClFN4/c5-3-8-2(1-6)9-4(7)10-3/h1H2,(H2,7,8,9,10)
• InChIKey: NNAMFUWQCOOYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-(fluoromethyl)-1,3,5-triazin-2-amine
• IUPAC Traditional name: 4-chloro-6-(fluoromethyl)-1,3,5-triazin-2-amine
• Synonyms: 4-chloro-6-(fluoromethyl)-1,3,5-triazin-2-amine

Database IDs

• MDL Number: MFCD20721391
• PubChem SID: 164304002
• PubChem CID: 71758383

CALCULATED PROPERTIES

• Acid pKa: 15.085979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0876647
• LogD (pH = 7.4): 1.0876651
• Log P: 1.0876651
• Molar Refractivity: 37.3011 cm^3
• Polarizability: 12.623876 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.306

Product Information

• Purity: 95%