4-chloro-5-phenyl-7-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 113644
• Molecular Formular: C19H11ClF3N3
• Molecular Mass: 373.7589496
• Monoisotopic Mass: 373.05935971
• SMILES: c12n(cc(c1c(ncn2)Cl)c1ccccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1ncnc2c1c(cn2c1cccc(c1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H11ClF3N3/c20-17-16-15(12-5-2-1-3-6-12)10-26(18(16)25-11-24-17)14-8-4-7-13(9-14)19(21,22)23/h1-11H
• InChIKey: NDCAGZOPDGCTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-phenyl-7-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-chloro-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
• Synonyms: 4-Chloro-5-phenyl-7-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine

Database IDs

• MDL Number: MFCD03030413
• PubChem SID: 162098443
• PubChem CID: 2049555

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.394243
• LogD (pH = 7.4): 5.408811
• Log P: 5.409
• Molar Refractivity: 105.731 cm^3
• Polarizability: 37.157665 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 6.07876

Product Information

• Purity: 95+%