4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]morpholine

• ChemBase ID: 66542
• Molecular Formular: C9H9ClF3N3O
• Molecular Mass: 267.6354696
• Monoisotopic Mass: 267.03862426
• SMILES: N1(CCOCC1)c1nc(nc(c1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(nc(n1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C9H9ClF3N3O/c10-6-5-7(16-1-3-17-4-2-16)15-8(14-6)9(11,12)13/h5H,1-4H2
• InChIKey: CBYBNUMRYGBXOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]morpholine
• IUPAC Traditional name: 4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]morpholine
• Synonyms: 4-(6-Chloro-2-trifluoromethylpyrimidin-4-yl)morpholine

Database IDs

• CAS Number: 1189444-94-7
• MDL Number: MFCD09743689
• PubChem SID: 162032280
• PubChem CID: 46738256

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0132072
• LogD (pH = 7.4): 3.0132074
• Log P: 3.0132074
• Molar Refractivity: 58.0396 cm^3
• Polarizability: 20.4372 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%