2-chloro-6-{[3-(trifluoromethoxy)phenyl]methoxy}pyrazine

• ChemBase ID: 285997
• Molecular Formular: C12H8ClF3N2O2
• Molecular Mass: 304.6523296
• Monoisotopic Mass: 304.02263985
• SMILES: n1c(OCc2cc(OC(F)(F)F)ccc2)cncc1Cl
• Canonical SMILES: Clc1cncc(n1)OCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C12H8ClF3N2O2/c13-10-5-17-6-11(18-10)19-7-8-2-1-3-9(4-8)20-12(14,15)16/h1-6H,7H2
• InChIKey: DJZYDXMNCZURPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-{[3-(trifluoromethoxy)phenyl]methoxy}pyrazine
• IUPAC Traditional name: 2-chloro-6-{[3-(trifluoromethoxy)phenyl]methoxy}pyrazine
• Synonyms: 2-chloro-6-{[3-(trifluoromethoxy)phenyl]methoxy}pyrazine

Database IDs

• MDL Number: MFCD21602688
• PubChem SID: 180671528
• PubChem CID: 73994793

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9544935
• LogD (pH = 7.4): 3.9544938
• Log P: 3.9544938
• Molar Refractivity: 62.0699 cm^3
• Polarizability: 24.631569 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.76

Product Information

• Purity: 95%