bis[3,5-bis(trifluoromethyl)phenyl](2S)-pyrrolidin-2-ylmethanol

• ChemBase ID: 140585
• Molecular Formular: C21H15F12NO
• Molecular Mass: 525.3307384
• Monoisotopic Mass: 525.09620275
• SMILES: c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)([C@@H]1CCCN1)O
• Canonical SMILES: OC(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H]1CCCN1
• InChI: InChI=1S/C21H15F12NO/c22-18(23,24)12-4-10(5-13(8-12)19(25,26)27)17(35,16-2-1-3-34-16)11-6-14(20(28,29)30)9-15(7-11)21(31,32)33/h4-9,16,34-35H,1-3H2/t16-/m0/s1
• InChIKey: ITXPGQOGEYWAKW-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3,5-bis(trifluoromethyl)phenyl](2S)-pyrrolidin-2-ylmethanol
• IUPAC Traditional name: bis[3,5-bis(trifluoromethyl)phenyl](2S)-pyrrolidin-2-ylmethanol
• Synonyms: (S)-2-{Bis[3,5-bis(trifluoromethyl)phenyl]hydroxymethyl}pyrrolidine; (S)-α,α-Bis[3,5-bis(trifluoromethyl)phenyl]-2-pyrrolidinemethanol; (S)-2-{双[3,5-双(三氟甲基)苯基]羟甲基}吡咯烷; (S)-α,α-双[3,5-双(三氟甲基)苯基]-2-吡咯烷甲醇

Database IDs

• CAS Number: 848821-76-1
• MDL Number: MFCD10566964
• PubChem SID: 162234828
• PubChem CID: 11973958

CALCULATED PROPERTIES

• Acid pKa: 12.654326
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1608706
• LogD (pH = 7.4): 3.7272615
• Log P: 6.3877406
• Molar Refractivity: 101.0777 cm^3
• Polarizability: 35.985218 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 113-117 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Optical Purity: ee: ≥99.0% (HPLC)
• Empirical Formula (Hill Notation): C21H15F12NO

DETAILS

Sigma Aldrich - 670960

Packaging
1 g in glass bottle