2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile

• ChemBase ID: 96495
• Molecular Formular: C10H5Cl3F3N
• Molecular Mass: 302.5076096
• Monoisotopic Mass: 300.94396687
• SMILES: N#CC(Cc1c(cc(cc1Cl)C(F)(F)F)Cl)Cl
• Canonical SMILES: N#CC(Cc1c(Cl)cc(cc1Cl)C(F)(F)F)Cl
• InChI: InChI=1S/C10H5Cl3F3N/c11-6(4-17)3-7-8(12)1-5(2-9(7)13)10(14,15)16/h1-2,6H,3H2
• InChIKey: SNWKIBZOADQKKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
• IUPAC Traditional name: 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
• Synonyms: 2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile

Database IDs

• MDL Number: MFCD01764754
• PubChem SID: 162083144
• PubChem CID: 2781606

CALCULATED PROPERTIES

• Polarizability: 22.765062 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.6829753
• LogD (pH = 7.4): 4.6829753
• Log P: 4.6829753
• Molar Refractivity: 61.0724 cm^3