benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate

• ChemBase ID: 802502
• Molecular Formular: C19H15F6NO3
• Molecular Mass: 419.3177192
• Monoisotopic Mass: 419.09561267
• SMILES: N(C(=O)OCc1ccccc1)[C@H](C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C
• Canonical SMILES: O=C(N[C@H](C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)OCc1ccccc1
• InChI: InChI=1S/C19H15F6NO3/c1-11(26-17(28)29-10-12-5-3-2-4-6-12)16(27)13-7-14(18(20,21)22)9-15(8-13)19(23,24)25/h2-9,11H,10H2,1H3,(H,26,28)/t11-/m0/s1
• InChIKey: ICVQXOOPOAIZIA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-[3,5-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]carbamate
• Synonyms: BENZYL ((1S)-2-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-1-METHYL-2-OXOETHYL)CARBAMATE

CALCULATED PROPERTIES

• Acid pKa: 10.584177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.0938325
• LogD (pH = 7.4): 5.093584
• Log P: 5.0938354
• Molar Refractivity: 91.9418 cm^3
• Polarizability: 33.57231 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%