1-[1-(dimethylamino)-4-(trifluoroacetyl)naphthalen-2-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 96775
• Molecular Formular: C16H11F6NO2
• Molecular Mass: 363.2544592
• Monoisotopic Mass: 363.06939792
• SMILES: N(c1c(cc(c2ccccc12)C(=O)C(F)(F)F)C(=O)C(F)(F)F)(C)C
• Canonical SMILES: CN(c1c2ccccc2c(cc1C(=O)C(F)(F)F)C(=O)C(F)(F)F)C
• InChI: InChI=1S/C16H11F6NO2/c1-23(2)12-9-6-4-3-5-8(9)10(13(24)15(17,18)19)7-11(12)14(25)16(20,21)22/h3-7H,1-2H3
• InChIKey: LUIHEIKCAQBALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(dimethylamino)-4-(trifluoroacetyl)naphthalen-2-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[1-(dimethylamino)-4-(trifluoroacetyl)naphthalen-2-yl]-2,2,2-trifluoroethanone
• Synonyms: 2,4-Bis(trifluoroacetyl)-N,N-dimethylnaphth-1ylamine; 2,4-Bis(trifluoroacetyl)-1-(N,N-dimethylamino)naphthalene

Database IDs

• CAS Number: 115975-33-2
• PubChem SID: 162083424
• PubChem CID: 11024878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4507146
• LogD (pH = 7.4): 4.450719
• Log P: 4.450719
• Molar Refractivity: 79.7628 cm^3
• Polarizability: 28.863405 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant