4-chloro-6,7,8-trifluoroquinoline-3-carbonitrile

• ChemBase ID: 260928
• Molecular Formular: C10H2ClF3N2
• Molecular Mass: 242.5844896
• Monoisotopic Mass: 241.98586041
• SMILES: c12c(c(c(c(c2)F)F)F)ncc(c1Cl)C#N
• Canonical SMILES: N#Cc1cnc2c(c1Cl)cc(c(c2F)F)F
• InChI: InChI=1S/C10H2ClF3N2/c11-7-4(2-15)3-16-10-5(7)1-6(12)8(13)9(10)14/h1,3H
• InChIKey: SRZLLBCSDUNHPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6,7,8-trifluoroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6,7,8-trifluoroquinoline-3-carbonitrile
• Synonyms: 4-chloro-6,7,8-trifluoroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD09947327
• PubChem SID: 164316838
• PubChem CID: 24707763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0191472
• LogD (pH = 7.4): 3.0191472
• Log P: 3.0191472
• Molar Refractivity: 51.1549 cm^3
• Polarizability: 19.881683 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.57

Product Information

• Purity: 95%