heptyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate

• ChemBase ID: 806882
• Molecular Formular: C16H22F3NO2
• Molecular Mass: 317.3465896
• Monoisotopic Mass: 317.16026361
• SMILES: c1(C(=O)OCCCCCCC)ccc(cc1)[C@@H](C(F)(F)F)N
• Canonical SMILES: CCCCCCCOC(=O)c1ccc(cc1)[C@@H](C(F)(F)F)N
• InChI: InChI=1S/C16H22F3NO2/c1-2-3-4-5-6-11-22-15(21)13-9-7-12(8-10-13)14(20)16(17,18)19/h7-10,14H,2-6,11,20H2,1H3/t14-/m0/s1
• InChIKey: VPOITQDGRPGVAQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
• IUPAC Traditional name: heptyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
• Synonyms: 4-((S)-1-AMINO-2,2,2-TRIFLUORO-ETHYL)-BENZOIC ACID HEPTYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7080736
• LogD (pH = 7.4): 4.77405
• Log P: 4.7749596
• Molar Refractivity: 79.3536 cm^3
• Polarizability: 30.21241 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%