3-[3,5-bis(trifluoromethyl)phenyl]-2-chloropropanenitrile

• ChemBase ID: 95542
• Molecular Formular: C11H6ClF6N
• Molecular Mass: 301.6154592
• Monoisotopic Mass: 301.0092962
• SMILES: N#CC(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: ClC(Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C#N
• InChI: InChI=1S/C11H6ClF6N/c12-9(5-19)3-6-1-7(10(13,14)15)4-8(2-6)11(16,17)18/h1-2,4,9H,3H2
• InChIKey: BGSSPTHCROWCMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-2-chloropropanenitrile
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]-2-chloropropanenitrile
• Synonyms: 2-chloro-3-[3,5-di(trifluoromethyl)phenyl]propanenitrile

Database IDs

• MDL Number: MFCD00663135
• PubChem SID: 162082191
• PubChem CID: 2779958

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3527346
• LogD (pH = 7.4): 4.3527346
• Log P: 4.3527346
• Molar Refractivity: 57.4365 cm^3
• Polarizability: 20.383406 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true