1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbonitrile

• ChemBase ID: 799058
• Molecular Formular: C11H8F3N
• Molecular Mass: 211.1831296
• Monoisotopic Mass: 211.06088392
• SMILES: C1(CC1)(C#N)c1c(cccc1)C(F)(F)F
• Canonical SMILES: N#CC1(CC1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H8F3N/c12-11(13,14)9-4-2-1-3-8(9)10(7-15)5-6-10/h1-4H,5-6H2
• InChIKey: QSLCJTORRXCOIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carbonitrile
• Synonyms: 1-(2-(trifluoromethyl)phenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 124276-63-7

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1820662
• LogD (pH = 7.4): 3.1820662
• Log P: 3.1820662
• Molar Refractivity: 49.5919 cm^3
• Polarizability: 17.923407 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%