benzyl({[2-(trifluoromethoxy)phenyl]methylidene})amine

• ChemBase ID: 96537
• Molecular Formular: C15H12F3NO
• Molecular Mass: 279.2570896
• Monoisotopic Mass: 279.08709867
• SMILES: O(c1c(cccc1)/C=N/Cc1ccccc1)C(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1/C=N/Cc1ccccc1)(F)F
• InChI: InChI=1S/C15H12F3NO/c16-15(17,18)20-14-9-5-4-8-13(14)11-19-10-12-6-2-1-3-7-12/h1-9,11H,10H2
• InChIKey: RWQGIRNUWZNNCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[2-(trifluoromethoxy)phenyl]methylidene})amine
• IUPAC Traditional name: benzyl({[2-(trifluoromethoxy)phenyl]methylidene})amine
• Synonyms: N-Benzyl-N-[2-(trifluoromethoxy)benzylidene]amine

Database IDs

• MDL Number: MFCD09998151
• PubChem SID: 162083186
• PubChem CID: 2781678

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.0268397
• LogD (pH = 7.4): 5.076992
• Log P: 5.0776706
• Molar Refractivity: 67.2787 cm^3
• Polarizability: 26.021313 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant